PubChemLite - Ilacirnon (C20H13ClF3N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(N=C1)C(=O)C2=C3C=CNC3=NC=N2)NS(=O)(=O)C4=CC(=C(C=C4)Cl)C(F)(F)F

InChI

InChI=1S/C20H13ClF3N5O3S/c1-10-6-15(29-33(31,32)11-2-3-14(21)13(7-11)20(22,23)24)17(26-8-10)18(30)16-12-4-5-25-19(12)28-9-27-16/h2-9,29H,1H3,(H,25,27,28)

InChIKey

LUUMLYXKTPBTQR-UHFFFAOYSA-N

Compound name

4-chloro-N-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide

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]+	496.04524	209.0
[M+Na]+	518.02718	221.0
[M-H]-	494.03068	211.5
[M+NH4]+	513.07178	214.0
[M+K]+	534.00112	211.9
[M+H-H2O]+	478.03522	197.7
[M+HCOO]-	540.03616	213.1
[M+CH3COO]-	554.05181	216.3
[M+Na-2H]-	516.01263	211.6
[M]+	495.03741	212.1
[M]-	495.03851	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.04524

209.0

[M+Na]+

518.02718

221.0

[M-H]-

494.03068

211.5

[M+NH4]+

513.07178

214.0

[M+K]+

534.00112

211.9

[M+H-H2O]+

478.03522

197.7

[M+HCOO]-

540.03616

213.1

[M+CH3COO]-

554.05181

216.3

[M+Na-2H]-

516.01263

211.6

[M]+

495.03741

212.1

[M]-

495.03851

212.1

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

Ilacirnon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe