PubChemLite - Chembl157207 (C24H18F4N4O)

Structural Information

Molecular Formula

SMILES

CNC(=O)/C=C(\C1=CC=CC=C1)/C2=CN3C(=NC(=C3C4=C(C=C(C=C4)F)C(F)(F)F)N)C=C2

InChI

InChI=1S/C24H18F4N4O/c1-30-21(33)12-18(14-5-3-2-4-6-14)15-7-10-20-31-23(29)22(32(20)13-15)17-9-8-16(25)11-19(17)24(26,27)28/h2-13H,29H2,1H3,(H,30,33)/b18-12+

InChIKey

JDYMZBVODYQDIW-LDADJPATSA-N

Compound name

(E)-3-[2-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]-N-methyl-3-phenylprop-2-enamide

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]+	455.14894	207.4
[M+Na]+	477.13088	216.4
[M-H]-	453.13438	211.0
[M+NH4]+	472.17548	215.3
[M+K]+	493.10482	207.6
[M+H-H2O]+	437.13892	193.7
[M+HCOO]-	499.13986	222.8
[M+CH3COO]-	513.15551	236.9
[M+Na-2H]-	475.11633	206.7
[M]+	454.14111	203.1
[M]-	454.14221	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.14894

207.4

[M+Na]+

477.13088

216.4

[M-H]-

453.13438

211.0

[M+NH4]+

472.17548

215.3

[M+K]+

493.10482

207.6

[M+H-H2O]+

437.13892

193.7

[M+HCOO]-

499.13986

222.8

[M+CH3COO]-

513.15551

236.9

[M+Na-2H]-

475.11633

206.7

[M]+

454.14111

203.1

[M]-

454.14221

203.1

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

Chembl157207

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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