PubChemLite - 2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(methylcarbamoylsulfamoyl)phenyl]acetamide (C20H19Cl2N7O4S2)

Structural Information

Molecular Formula

SMILES

CNC(=O)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C4CC4)Cl)Cl

InChI

InChI=1S/C20H19Cl2N7O4S2/c1-23-19(31)26-35(32,33)13-5-6-16(14(21)9-13)24-18(30)10-34-20-25-27-28-29(20)17-7-4-12(8-15(17)22)11-2-3-11/h4-9,11H,2-3,10H2,1H3,(H,24,30)(H2,23,26,31)

InChIKey

ODGRACVJAMYIIM-UHFFFAOYSA-N

Compound name

2-[1-(2-chloro-4-cyclopropylphenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(methylcarbamoylsulfamoyl)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]+	556.03898	209.9
[M+Na]+	578.02092	217.8
[M-H]-	554.02442	217.4
[M+NH4]+	573.06552	208.4
[M+K]+	593.99486	208.6
[M+H-H2O]+	538.02896	203.2
[M+HCOO]-	600.02990	212.1
[M+CH3COO]-	614.04555	246.2
[M+Na-2H]-	576.00637	210.5
[M]+	555.03115	218.4
[M]-	555.03225	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.03898

209.9

[M+Na]+

578.02092

217.8

[M-H]-

554.02442

217.4

[M+NH4]+

573.06552

208.4

[M+K]+

593.99486

208.6

[M+H-H2O]+

538.02896

203.2

[M+HCOO]-

600.02990

212.1

[M+CH3COO]-

614.04555

246.2

[M+Na-2H]-

576.00637

210.5

[M]+

555.03115

218.4

[M]-

555.03225

218.4

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

2-[1-(2-chloro-4-cyclopropyl-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(methylcarbamoylsulfamoyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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