PubChemLite - 1h-tetrazole-1-acetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C22H22Cl2N10O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CN4C=NN=N4)Cl)Cl

InChI

InChI=1S/C22H22Cl2N10O2S/c1-22(2,3)13-4-7-18(16(24)8-13)34-21(28-30-32-34)37-11-20(36)27-17-6-5-14(9-15(17)23)26-19(35)10-33-12-25-29-31-33/h4-9,12H,10-11H2,1-3H3,(H,26,35)(H,27,36)

InChIKey

XRJCNLUCDXLIEC-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(tetrazol-1-yl)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]+	561.10978	222.0
[M+Na]+	583.09172	231.6
[M-H]-	559.09522	227.5
[M+NH4]+	578.13632	221.4
[M+K]+	599.06566	223.7
[M+H-H2O]+	543.09976	210.4
[M+HCOO]-	605.10070	223.6
[M+CH3COO]-	619.11635	227.5
[M+Na-2H]-	581.07717	220.4
[M]+	560.10195	230.2
[M]-	560.10305	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.10978

222.0

[M+Na]+

583.09172

231.6

[M-H]-

559.09522

227.5

[M+NH4]+

578.13632

221.4

[M+K]+

599.06566

223.7

[M+H-H2O]+

543.09976

210.4

[M+HCOO]-

605.10070

223.6

[M+CH3COO]-

619.11635

227.5

[M+Na-2H]-

581.07717

220.4

[M]+

560.10195

230.2

[M]-

560.10305

230.2

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

1h-tetrazole-1-acetamide, n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe