PubChemLite - Azd-9819 (C25H19F3N6O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=NC(=C(N(C1=O)C2=CC=CC(=C2)C(F)(F)F)C)C3=CC=NN3C4=CC=C(C=C4)C#N

InChI

InChI=1S/C25H19F3N6O2/c1-3-30-23(35)22-24(36)33(19-6-4-5-17(13-19)25(26,27)28)15(2)21(32-22)20-11-12-31-34(20)18-9-7-16(14-29)8-10-18/h4-13H,3H2,1-2H3,(H,30,35)

InChIKey

ZRJDPTREGVHMGQ-UHFFFAOYSA-N

Compound name

6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

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]+	493.15944	216.8
[M+Na]+	515.14138	226.8
[M-H]-	491.14488	218.0
[M+NH4]+	510.18598	218.1
[M+K]+	531.11532	217.4
[M+H-H2O]+	475.14942	194.8
[M+HCOO]-	537.15036	226.8
[M+CH3COO]-	551.16601	247.7
[M+Na-2H]-	513.12683	213.6
[M]+	492.15161	209.7
[M]-	492.15271	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.15944

216.8

[M+Na]+

515.14138

226.8

[M-H]-

491.14488

218.0

[M+NH4]+

510.18598

218.1

[M+K]+

531.11532

217.4

[M+H-H2O]+

475.14942

194.8

[M+HCOO]-

537.15036

226.8

[M+CH3COO]-

551.16601

247.7

[M+Na-2H]-

513.12683

213.6

[M]+

492.15161

209.7

[M]-

492.15271

209.7

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

Azd-9819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe