PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[4-(2-diethylaminoethyloxy)phenyl]phenyl]acetamide (C31H36Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCOC1=CC=C(C=C1)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C31H36Cl2N6O2S/c1-6-38(7-2)16-17-41-24-12-8-21(9-13-24)22-10-14-27(25(32)18-22)34-29(40)20-42-30-35-36-37-39(30)28-15-11-23(19-26(28)33)31(3,4)5/h8-15,18-19H,6-7,16-17,20H2,1-5H3,(H,34,40)

InChIKey

IRMDIBXAMWRNGR-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[4-[2-(diethylamino)ethoxy]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]+	627.20705	249.3
[M+Na]+	649.18899	255.2
[M-H]-	625.19249	257.8
[M+NH4]+	644.23359	249.7
[M+K]+	665.16293	247.2
[M+H-H2O]+	609.19703	236.9
[M+HCOO]-	671.19797	252.0
[M+CH3COO]-	685.21362	266.3
[M+Na-2H]-	647.17444	245.0
[M]+	626.19922	260.2
[M]-	626.20032	260.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.20705

249.3

[M+Na]+

649.18899

255.2

[M-H]-

625.19249

257.8

[M+NH4]+

644.23359

249.7

[M+K]+

665.16293

247.2

[M+H-H2O]+

609.19703

236.9

[M+HCOO]-

671.19797

252.0

[M+CH3COO]-

685.21362

266.3

[M+Na-2H]-

647.17444

245.0

[M]+

626.19922

260.2

[M]-

626.20032

260.2

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-diethylaminoethyloxy)phenyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe