PubChemLite - 916742-11-5 (C23H22FN5O4S)

Structural Information

Molecular Formula

SMILES

CCC(=O)NS(=O)(=O)C1=C(C=CC(=C1)NC2=NC=C(C(=N2)NC3=CC=C(C=C3)OCC#C)F)C

InChI

InChI=1S/C23H22FN5O4S/c1-4-12-33-18-10-8-16(9-11-18)26-22-19(24)14-25-23(28-22)27-17-7-6-15(3)20(13-17)34(31,32)29-21(30)5-2/h1,6-11,13-14H,5,12H2,2-3H3,(H,29,30)(H2,25,26,27,28)

InChIKey

IGLNXKVGKIFNBQ-UHFFFAOYSA-N

Compound name

N-[5-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylpropanamide

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]+	484.14494	220.7
[M+Na]+	506.12688	228.1
[M-H]-	482.13038	223.0
[M+NH4]+	501.17148	223.2
[M+K]+	522.10082	221.1
[M+H-H2O]+	466.13492	202.6
[M+HCOO]-	528.13586	229.9
[M+CH3COO]-	542.15151	244.5
[M+Na-2H]-	504.11233	220.1
[M]+	483.13711	216.8
[M]-	483.13821	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.14494

220.7

[M+Na]+

506.12688

228.1

[M-H]-

482.13038

223.0

[M+NH4]+

501.17148

223.2

[M+K]+

522.10082

221.1

[M+H-H2O]+

466.13492

202.6

[M+HCOO]-

528.13586

229.9

[M+CH3COO]-

542.15151

244.5

[M+Na-2H]-

504.11233

220.1

[M]+

483.13711

216.8

[M]-

483.13821

216.8

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

916742-11-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe