PubChemLite - Carbamic chloride, methyl(4-(((4-methylphenyl)sulfonyl)amino)-2-((methyl(trifluoroacetyl)amino)methyl)phenyl)- (C19H19ClF3N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C=C2)N(C)C(=O)Cl)CN(C)C(=O)C(F)(F)F

InChI

InChI=1S/C19H19ClF3N3O4S/c1-12-4-7-15(8-5-12)31(29,30)24-14-6-9-16(26(3)18(20)28)13(10-14)11-25(2)17(27)19(21,22)23/h4-10,24H,11H2,1-3H3

InChIKey

UNOYQELXGALVLI-UHFFFAOYSA-N

Compound name

N-methyl-N-[4-[(4-methylphenyl)sulfonylamino]-2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl chloride

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]+	478.08098	202.1
[M+Na]+	500.06292	208.1
[M-H]-	476.06642	207.5
[M+NH4]+	495.10752	211.3
[M+K]+	516.03686	204.5
[M+H-H2O]+	460.07096	191.8
[M+HCOO]-	522.07190	212.3
[M+CH3COO]-	536.08755	242.7
[M+Na-2H]-	498.04837	202.1
[M]+	477.07315	206.1
[M]-	477.07425	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.08098

202.1

[M+Na]+

500.06292

208.1

[M-H]-

476.06642

207.5

[M+NH4]+

495.10752

211.3

[M+K]+

516.03686

204.5

[M+H-H2O]+

460.07096

191.8

[M+HCOO]-

522.07190

212.3

[M+CH3COO]-

536.08755

242.7

[M+Na-2H]-

498.04837

202.1

[M]+

477.07315

206.1

[M]-

477.07425

206.1

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

Carbamic chloride, methyl(4-(((4-methylphenyl)sulfonyl)amino)-2-((methyl(trifluoroacetyl)amino)methyl)phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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