PubChemLite - 2-[[4-(2-chloro-4-cyclopropyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-[4-[2-(1-piperidyl)ethoxy]phenyl]phenyl]acetamide (C33H35Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=C(C=C(C=C2)C3CC3)Cl)SCC(=O)NC4=C(C=C(C=C4)C5=CC=C(C=C5)OCCN6CCCCC6)Cl

InChI

InChI=1S/C33H35Cl2N5O2S/c1-22-37-38-33(40(22)31-14-10-26(20-29(31)35)23-5-6-23)43-21-32(41)36-30-13-9-25(19-28(30)34)24-7-11-27(12-8-24)42-18-17-39-15-3-2-4-16-39/h7-14,19-20,23H,2-6,15-18,21H2,1H3,(H,36,41)

InChIKey

DHERVWCHHYKNMI-UHFFFAOYSA-N

Compound name

2-[[4-(2-chloro-4-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-chloro-4-[4-(2-piperidin-1-ylethoxy)phenyl]phenyl]acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	636.19612	238.1
[M+Na]+	658.17806	243.7
[M-H]-	634.18156	248.5
[M+NH4]+	653.22266	232.8
[M+K]+	674.15200	234.1
[M+H-H2O]+	618.18610	225.9
[M+HCOO]-	680.18704	239.1
[M+CH3COO]-	694.20269	241.3
[M+Na-2H]-	656.16351	230.8
[M]+	635.18829	243.8
[M]-	635.18939	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.19612

238.1

[M+Na]+

658.17806

243.7

[M-H]-

634.18156

248.5

[M+NH4]+

653.22266

232.8

[M+K]+

674.15200

234.1

[M+H-H2O]+

618.18610

225.9

[M+HCOO]-

680.18704

239.1

[M+CH3COO]-

694.20269

241.3

[M+Na-2H]-

656.16351

230.8

[M]+

635.18829

243.8

[M]-

635.18939

243.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[[4-(2-chloro-4-cyclopropyl-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-n-[2-chloro-4-[4-[2-(1-piperidyl)ethoxy]phenyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe