PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-[2-(1-piperidyl)ethoxy]phenyl]phenyl]acetamide (C32H36Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCCN5CCCCC5)Cl)Cl

InChI

InChI=1S/C32H36Cl2N6O2S/c1-32(2,3)24-10-14-29(27(34)20-24)40-31(36-37-38-40)43-21-30(41)35-28-13-9-23(19-26(28)33)22-7-11-25(12-8-22)42-18-17-39-15-5-4-6-16-39/h7-14,19-20H,4-6,15-18,21H2,1-3H3,(H,35,41)

InChIKey

RSEXPEJNJFBKDL-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-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]+	639.20705	248.1
[M+Na]+	661.18899	252.6
[M-H]-	637.19249	255.7
[M+NH4]+	656.23359	245.5
[M+K]+	677.16293	243.5
[M+H-H2O]+	621.19703	234.1
[M+HCOO]-	683.19797	244.7
[M+CH3COO]-	697.21362	250.6
[M+Na-2H]-	659.17444	242.6
[M]+	638.19922	252.3
[M]-	638.20032	252.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.20705

248.1

[M+Na]+

661.18899

252.6

[M-H]-

637.19249

255.7

[M+NH4]+

656.23359

245.5

[M+K]+

677.16293

243.5

[M+H-H2O]+

621.19703

234.1

[M+HCOO]-

683.19797

244.7

[M+CH3COO]-

697.21362

250.6

[M+Na-2H]-

659.17444

242.6

[M]+

638.19922

252.3

[M]-

638.20032

252.3

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

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-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