PubChemLite - 1610358-53-6 (C19H18F2N4O2S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)F)C2=CC(=NC=C2F)NC3=NC=CC(=C3)CS(=N)(=O)C

InChI

InChI=1S/C19H18F2N4O2S/c1-27-17-8-13(20)3-4-14(17)15-9-19(24-10-16(15)21)25-18-7-12(5-6-23-18)11-28(2,22)26/h3-10,22H,11H2,1-2H3,(H,23,24,25)

InChIKey

YZCUMZWULWOUMD-UHFFFAOYSA-N

Compound name

5-fluoro-4-(4-fluoro-2-methoxyphenyl)-N-[4-[(methylsulfonimidoyl)methyl]pyridin-2-yl]pyridin-2-amine

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]+	405.11913	191.3
[M+Na]+	427.10107	203.4
[M+NH4]+	422.14567	196.0
[M+K]+	443.07501	195.0
[M-H]-	403.10457	193.8
[M+Na-2H]-	425.08652	199.4
[M]+	404.11130	194.0
[M]-	404.11240	194.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.11913

191.3

[M+Na]+

427.10107

203.4

[M+NH4]+

422.14567

196.0

[M+K]+

443.07501

195.0

[M-H]-

403.10457

193.8

[M+Na-2H]-

425.08652

199.4

[M]+

404.11130

194.0

[M]-

404.11240

194.0

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

1610358-53-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe