PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-[3-(diethylamino)prop-1-ynyl]phenyl]acetamide (C26H30Cl2N6OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl

InChI

InChI=1S/C26H30Cl2N6OS/c1-6-33(7-2)14-8-9-18-10-12-22(20(27)15-18)29-24(35)17-36-25-30-31-32-34(25)23-13-11-19(16-21(23)28)26(3,4)5/h10-13,15-16H,6-7,14,17H2,1-5H3,(H,29,35)

InChIKey

ZTZMQKZZOAGGIL-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-[3-(diethylamino)prop-1-ynyl]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]+	545.16518	232.0
[M+Na]+	567.14712	240.4
[M-H]-	543.15062	234.0
[M+NH4]+	562.19172	234.8
[M+K]+	583.12106	231.8
[M+H-H2O]+	527.15516	214.7
[M+HCOO]-	589.15610	230.1
[M+CH3COO]-	603.17175	251.5
[M+Na-2H]-	565.13257	225.9
[M]+	544.15735	233.7
[M]-	544.15845	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.16518

232.0

[M+Na]+

567.14712

240.4

[M-H]-

543.15062

234.0

[M+NH4]+

562.19172

234.8

[M+K]+

583.12106

231.8

[M+H-H2O]+

527.15516

214.7

[M+HCOO]-

589.15610

230.1

[M+CH3COO]-

603.17175

251.5

[M+Na-2H]-

565.13257

225.9

[M]+

544.15735

233.7

[M]-

544.15845

233.7

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-[3-(diethylamino)prop-1-ynyl]phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe