PubChemLite - Azd9898 (C20H19ClF3N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)(CN(C1=CC(=C(C=C1F)F)Cl)C2=CN=C(C(=N2)OC)C(=O)[C@H]3C[C@@H]3C(=O)O)F

InChI

InChI=1S/C20H19ClF3N3O4/c1-20(2,24)8-27(14-5-11(21)12(22)6-13(14)23)15-7-25-16(18(26-15)31-3)17(28)9-4-10(9)19(29)30/h5-7,9-10H,4,8H2,1-3H3,(H,29,30)/t9-,10-/m0/s1

InChIKey

RVMWIVNHZMXEHS-UWVGGRQHSA-N

Compound name

(1S,2S)-2-[5-(5-chloro-2,4-difluoro-N-(2-fluoro-2-methylpropyl)anilino)-3-methoxypyrazine-2-carbonyl]cyclopropane-1-carboxylic acid

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]+	458.10890	195.0
[M+Na]+	480.09084	204.9
[M-H]-	456.09434	199.2
[M+NH4]+	475.13544	197.3
[M+K]+	496.06478	198.2
[M+H-H2O]+	440.09888	184.0
[M+HCOO]-	502.09982	205.4
[M+CH3COO]-	516.11547	238.0
[M+Na-2H]-	478.07629	192.8
[M]+	457.10107	200.8
[M]-	457.10217	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.10890

195.0

[M+Na]+

480.09084

204.9

[M-H]-

456.09434

199.2

[M+NH4]+

475.13544

197.3

[M+K]+

496.06478

198.2

[M+H-H2O]+

440.09888

184.0

[M+HCOO]-

502.09982

205.4

[M+CH3COO]-

516.11547

238.0

[M+Na-2H]-

478.07629

192.8

[M]+

457.10107

200.8

[M]-

457.10217

200.8

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

Azd9898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe