PubChemLite - 4-[(3-chloro-4-{[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-n,n-dimethylbenzamide (C19H18ClF3N2O5S)

Structural Information

Molecular Formula

SMILES

C[C@@](C(=O)NC1=C(C=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)N(C)C)Cl)(C(F)(F)F)O

InChI

InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1

InChIKey

DTDZLJHKVNTQGZ-GOSISDBHSA-N

Compound name

4-[3-chloro-4-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino]phenyl]sulfonyl-N,N-dimethylbenzamide

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]+	479.06498	198.8
[M+Na]+	501.04692	205.1
[M-H]-	477.05042	201.9
[M+NH4]+	496.09152	207.0
[M+K]+	517.02086	200.9
[M+H-H2O]+	461.05496	189.8
[M+HCOO]-	523.05590	204.9
[M+CH3COO]-	537.07155	234.9
[M+Na-2H]-	499.03237	200.4
[M]+	478.05715	201.3
[M]-	478.05825	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.06498

198.8

[M+Na]+

501.04692

205.1

[M-H]-

477.05042

201.9

[M+NH4]+

496.09152

207.0

[M+K]+

517.02086

200.9

[M+H-H2O]+

461.05496

189.8

[M+HCOO]-

523.05590

204.9

[M+CH3COO]-

537.07155

234.9

[M+Na-2H]-

499.03237

200.4

[M]+

478.05715

201.3

[M]-

478.05825

201.3

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

4-[(3-chloro-4-{[(2r)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]amino}phenyl)sulfonyl]-n,n-dimethylbenzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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