PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-3-fluoro-4-[4-[2-(1-piperidyl)ethoxy]phenyl]phenyl]acetamide (C31H31Cl2FN6O2S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C3=C(C(=C(C=C3)NC(=O)CSC4=NN=NN4C5=C(C=C(C=C5)C6CC6)Cl)Cl)F

InChI

InChI=1S/C31H31Cl2FN6O2S/c32-25-18-22(20-4-5-20)8-13-27(25)40-31(36-37-38-40)43-19-28(41)35-26-12-11-24(30(34)29(26)33)21-6-9-23(10-7-21)42-17-16-39-14-2-1-3-15-39/h6-13,18,20H,1-5,14-17,19H2,(H,35,41)

InChIKey

OCPLRSMHSHRHPH-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-3-fluoro-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]+	641.16634	236.0
[M+Na]+	663.14828	242.4
[M-H]-	639.15178	244.2
[M+NH4]+	658.19288	229.3
[M+K]+	679.12222	232.1
[M+H-H2O]+	623.15632	222.5
[M+HCOO]-	685.15726	235.5
[M+CH3COO]-	699.17291	238.7
[M+Na-2H]-	661.13373	229.1
[M]+	640.15851	240.6
[M]-	640.15961	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.16634

236.0

[M+Na]+

663.14828

242.4

[M-H]-

639.15178

244.2

[M+NH4]+

658.19288

229.3

[M+K]+

679.12222

232.1

[M+H-H2O]+

623.15632

222.5

[M+HCOO]-

685.15726

235.5

[M+CH3COO]-

699.17291

238.7

[M+Na-2H]-

661.13373

229.1

[M]+

640.15851

240.6

[M]-

640.15961

240.6

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-3-fluoro-4-[4-[2-(1-piperidyl)ethoxy]phenyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe