PubChemLite - Bay-876 (C24H16F4N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1CC2=CC=C(C=C2)C#N)C(F)(F)F)NC(=O)C3=CC(=NC4=C3C=CC(=C4)F)C(=O)N

InChI

InChI=1S/C24H16F4N6O2/c1-12-20(21(24(26,27)28)33-34(12)11-14-4-2-13(10-29)3-5-14)32-23(36)17-9-19(22(30)35)31-18-8-15(25)6-7-16(17)18/h2-9H,11H2,1H3,(H2,30,35)(H,32,36)

InChIKey

BKLJDIJJOOQUFG-UHFFFAOYSA-N

Compound name

4-N-[1-[(4-cyanophenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide

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]+	497.13436	218.6
[M+Na]+	519.11630	229.0
[M-H]-	495.11980	218.1
[M+NH4]+	514.16090	221.7
[M+K]+	535.09024	219.9
[M+H-H2O]+	479.12434	197.7
[M+HCOO]-	541.12528	228.8
[M+CH3COO]-	555.14093	251.4
[M+Na-2H]-	517.10175	215.6
[M]+	496.12653	210.5
[M]-	496.12763	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13436

218.6

[M+Na]+

519.11630

229.0

[M-H]-

495.11980

218.1

[M+NH4]+

514.16090

221.7

[M+K]+

535.09024

219.9

[M+H-H2O]+

479.12434

197.7

[M+HCOO]-

541.12528

228.8

[M+CH3COO]-

555.14093

251.4

[M+Na-2H]-

517.10175

215.6

[M]+

496.12653

210.5

[M]-

496.12763

210.6

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

Bay-876

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe