PubChemLite - Ds-1971a (C20H21ClFN5O3S)

Structural Information

Molecular Formula

SMILES

CN1C(=CC=N1)[C@H]2CCCC[C@@H]2OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=NC=NC=C4)F

InChI

InChI=1S/C20H21ClFN5O3S/c1-27-16(6-9-25-27)13-4-2-3-5-17(13)30-18-11-15(22)19(10-14(18)21)31(28,29)26-20-7-8-23-12-24-20/h6-13,17H,2-5H2,1H3,(H,23,24,26)/t13-,17+/m1/s1

InChIKey

OJKONCJPCULNOW-DYVFJYSZSA-N

Compound name

5-chloro-2-fluoro-4-[(1S,2R)-2-(2-methylpyrazol-3-yl)cyclohexyl]oxy-N-pyrimidin-4-ylbenzenesulfonamide

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]+	466.11104	204.2
[M+Na]+	488.09298	216.8
[M+NH4]+	483.13758	208.9
[M+K]+	504.06692	210.3
[M-H]-	464.09648	207.5
[M+Na-2H]-	486.07843	211.8
[M]+	465.10321	207.4
[M]-	465.10431	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.11104

204.2

[M+Na]+

488.09298

216.8

[M+NH4]+

483.13758

208.9

[M+K]+

504.06692

210.3

[M-H]-

464.09648

207.5

[M+Na-2H]-

486.07843

211.8

[M]+

465.10321

207.4

[M]-

465.10431

207.4

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

Ds-1971a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe