PubChemLite - Mmv688533 (C24H15F6N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)NC(=O)C2=C(C=CC(=C2)C#CC3=CC(=CC(=C3)C(F)(F)F)C(=O)N=C(N)N)C(F)(F)F

InChI

InChI=1S/C24H15F6N5O2/c25-23(26,27)16-10-14(9-15(12-16)20(36)35-22(31)32)5-4-13-6-7-18(24(28,29)30)17(11-13)21(37)34-19-3-1-2-8-33-19/h1-3,6-12H,(H,33,34,37)(H4,31,32,35,36)

InChIKey

GGTONGQHYUQSBR-UHFFFAOYSA-N

Compound name

5-[2-[3-(diaminomethylidenecarbamoyl)-5-(trifluoromethyl)phenyl]ethynyl]-N-pyridin-2-yl-2-(trifluoromethyl)benzamide

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]+	520.12028	224.1
[M+Na]+	542.10222	230.7
[M-H]-	518.10572	221.5
[M+NH4]+	537.14682	225.6
[M+K]+	558.07616	223.2
[M+H-H2O]+	502.11026	202.9
[M+HCOO]-	564.11120	231.8
[M+CH3COO]-	578.12685	252.4
[M+Na-2H]-	540.08767	219.9
[M]+	519.11245	207.7
[M]-	519.11355	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.12028

224.1

[M+Na]+

542.10222

230.7

[M-H]-

518.10572

221.5

[M+NH4]+

537.14682

225.6

[M+K]+

558.07616

223.2

[M+H-H2O]+

502.11026

202.9

[M+HCOO]-

564.11120

231.8

[M+CH3COO]-

578.12685

252.4

[M+Na-2H]-

540.08767

219.9

[M]+

519.11245

207.7

[M]-

519.11355

207.7

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

Mmv688533

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe