PubChemLite - Safimaltib (C20H11F6N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CNC2=O)C(=C1)N3C(=C(C=N3)C(=O)NC4=CC(=NC=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C20H11F6N5O2/c21-19(22,23)15-8-10(4-6-27-15)30-18(33)13-9-29-31(16(13)20(24,25)26)14-3-1-2-12-11(14)5-7-28-17(12)32/h1-9H,(H,28,32)(H,27,30,33)

InChIKey

APWRZPQBPCAXFP-UHFFFAOYSA-N

Compound name

1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)pyridin-4-yl]pyrazole-4-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]+	468.08898	204.7
[M+Na]+	490.07092	216.3
[M-H]-	466.07442	203.4
[M+NH4]+	485.11552	209.2
[M+K]+	506.04486	206.9
[M+H-H2O]+	450.07896	189.3
[M+HCOO]-	512.07990	214.1
[M+CH3COO]-	526.09555	231.1
[M+Na-2H]-	488.05637	207.2
[M]+	467.08115	199.0
[M]-	467.08225	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.08898

204.7

[M+Na]+

490.07092

216.3

[M-H]-

466.07442

203.4

[M+NH4]+

485.11552

209.2

[M+K]+

506.04486

206.9

[M+H-H2O]+

450.07896

189.3

[M+HCOO]-

512.07990

214.1

[M+CH3COO]-

526.09555

231.1

[M+Na-2H]-

488.05637

207.2

[M]+

467.08115

199.0

[M]-

467.08225

199.0

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

Safimaltib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe