PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(dimethylsulfamoyl)phenyl]acetamide (C21H24Cl2N6O3S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N(C)C)Cl)Cl

InChI

InChI=1S/C21H24Cl2N6O3S2/c1-21(2,3)13-6-9-18(16(23)10-13)29-20(25-26-27-29)33-12-19(30)24-17-8-7-14(11-15(17)22)34(31,32)28(4)5/h6-11H,12H2,1-5H3,(H,24,30)

InChIKey

UAKFTJIFCOAHKS-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(dimethylsulfamoyl)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]+	543.08008	222.4
[M+Na]+	565.06202	230.8
[M-H]-	541.06552	229.1
[M+NH4]+	560.10662	226.9
[M+K]+	581.03596	223.9
[M+H-H2O]+	525.07006	214.3
[M+HCOO]-	587.07100	221.2
[M+CH3COO]-	601.08665	246.3
[M+Na-2H]-	563.04747	221.6
[M]+	542.07225	231.7
[M]-	542.07335	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.08008

222.4

[M+Na]+

565.06202

230.8

[M-H]-

541.06552

229.1

[M+NH4]+

560.10662

226.9

[M+K]+

581.03596

223.9

[M+H-H2O]+

525.07006

214.3

[M+HCOO]-

587.07100

221.2

[M+CH3COO]-

601.08665

246.3

[M+Na-2H]-

563.04747

221.6

[M]+

542.07225

231.7

[M]-

542.07335

231.7

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-(dimethylsulfamoyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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