PubChemLite - 4-{[4-{[(1r,2r)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide (C19H25F3N6O2S)

Structural Information

Molecular Formula

SMILES

CNS(=O)(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)N[C@@H]3CCC[C@H]3N(C)C)C(F)(F)F

InChI

InChI=1S/C19H25F3N6O2S/c1-23-31(29,30)13-9-7-12(8-10-13)25-18-24-11-14(19(20,21)22)17(27-18)26-15-5-4-6-16(15)28(2)3/h7-11,15-16,23H,4-6H2,1-3H3,(H2,24,25,26,27)/t15-,16-/m1/s1

InChIKey

CAUFYHKGKDJMQG-HZPDHXFCSA-N

Compound name

4-[[4-[[(1R,2R)-2-(dimethylamino)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

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]+	459.17845	201.0
[M+Na]+	481.16039	205.9
[M-H]-	457.16389	205.6
[M+NH4]+	476.20499	208.4
[M+K]+	497.13433	201.0
[M+H-H2O]+	441.16843	188.8
[M+HCOO]-	503.16937	214.2
[M+CH3COO]-	517.18502	241.4
[M+Na-2H]-	479.14584	202.7
[M]+	458.17062	197.8
[M]-	458.17172	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.17845

201.0

[M+Na]+

481.16039

205.9

[M-H]-

457.16389

205.6

[M+NH4]+

476.20499

208.4

[M+K]+

497.13433

201.0

[M+H-H2O]+

441.16843

188.8

[M+HCOO]-

503.16937

214.2

[M+CH3COO]-

517.18502

241.4

[M+Na-2H]-

479.14584

202.7

[M]+

458.17062

197.8

[M]-

458.17172

197.8

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

4-{[4-{[(1r,2r)-2-(dimethylamino)cyclopentyl]amino}-5-(trifluoromethyl)pyrimidin-2-yl]amino}-n-methylbenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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