PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-pyrrolidin-1-ylethyl)benzamide (C29H30BrClN6O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCCN5CCCC5)Cl

InChI

InChI=1S/C29H30BrClN6O2S/c1-2-19-10-12-25(22-8-4-3-7-21(19)22)37-28(30)34-35-29(37)40-18-26(38)33-24-11-9-20(17-23(24)31)27(39)32-13-16-36-14-5-6-15-36/h3-4,7-12,17H,2,5-6,13-16,18H2,1H3,(H,32,39)(H,33,38)

InChIKey

NRLSGEKQGLVICC-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(2-pyrrolidin-1-ylethyl)benzamide

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]+	641.10958	230.4
[M+Na]+	663.09152	239.6
[M-H]-	639.09502	241.9
[M+NH4]+	658.13612	236.4
[M+K]+	679.06546	225.1
[M+H-H2O]+	623.09956	227.2
[M+HCOO]-	685.10050	237.4
[M+CH3COO]-	699.11615	238.1
[M+Na-2H]-	661.07697	227.8
[M]+	640.10175	254.4
[M]-	640.10285	254.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.10958

230.4

[M+Na]+

663.09152

239.6

[M-H]-

639.09502

241.9

[M+NH4]+

658.13612

236.4

[M+K]+

679.06546

225.1

[M+H-H2O]+

623.09956

227.2

[M+HCOO]-

685.10050

237.4

[M+CH3COO]-

699.11615

238.1

[M+Na-2H]-

661.07697

227.8

[M]+

640.10175

254.4

[M]-

640.10285

254.4

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

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-pyrrolidin-1-ylethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe