PubChemLite - 2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(2-hydroxyethylsulfamoyl)phenyl]acetamide (C21H24Cl2N6O4S2)

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)NCCO)Cl)Cl

InChI

InChI=1S/C21H24Cl2N6O4S2/c1-21(2,3)13-4-7-18(16(23)10-13)29-20(26-27-28-29)34-12-19(31)25-17-6-5-14(11-15(17)22)35(32,33)24-8-9-30/h4-7,10-11,24,30H,8-9,12H2,1-3H3,(H,25,31)

InChIKey

DZJSKGOVLYCYDR-UHFFFAOYSA-N

Compound name

2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-hydroxyethylsulfamoyl)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]+	559.07503	223.2
[M+Na]+	581.05697	230.5
[M-H]-	557.06047	227.3
[M+NH4]+	576.10157	225.7
[M+K]+	597.03091	222.5
[M+H-H2O]+	541.06501	215.7
[M+HCOO]-	603.06595	220.6
[M+CH3COO]-	617.08160	243.6
[M+Na-2H]-	579.04242	223.4
[M]+	558.06720	230.8
[M]-	558.06830	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.07503

223.2

[M+Na]+

581.05697

230.5

[M-H]-

557.06047

227.3

[M+NH4]+

576.10157

225.7

[M+K]+

597.03091

222.5

[M+H-H2O]+

541.06501

215.7

[M+HCOO]-

603.06595

220.6

[M+CH3COO]-

617.08160

243.6

[M+Na-2H]-

579.04242

223.4

[M]+

558.06720

230.8

[M]-

558.06830

230.8

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-(2-hydroxyethylsulfamoyl)phenyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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