PubChemLite - Schembl3509374 (C21H18F3N7O)

Structural Information

Molecular Formula

SMILES

C1CC1C(C(F)(F)F)NC2=NC=C(C3=C2C4=C(N3)C=C(C=C4)C5=CN=C(N=C5)N)C(=O)N

InChI

InChI=1S/C21H18F3N7O/c22-21(23,24)17(9-1-2-9)31-19-15-12-4-3-10(11-6-28-20(26)29-7-11)5-14(12)30-16(15)13(8-27-19)18(25)32/h3-9,17,30H,1-2H2,(H2,25,32)(H,27,31)(H2,26,28,29)

InChIKey

SHSWWKAPCSHSHG-UHFFFAOYSA-N

Compound name

7-(2-aminopyrimidin-5-yl)-1-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]-5H-pyrido[4,3-b]indole-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]+	442.15978	196.2
[M+Na]+	464.14172	206.4
[M-H]-	440.14522	198.3
[M+NH4]+	459.18632	197.8
[M+K]+	480.11566	195.8
[M+H-H2O]+	424.14976	185.4
[M+HCOO]-	486.15070	209.5
[M+CH3COO]-	500.16635	202.6
[M+Na-2H]-	462.12717	199.1
[M]+	441.15195	193.6
[M]-	441.15305	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.15978

196.2

[M+Na]+

464.14172

206.4

[M-H]-

440.14522

198.3

[M+NH4]+

459.18632

197.8

[M+K]+

480.11566

195.8

[M+H-H2O]+

424.14976

185.4

[M+HCOO]-

486.15070

209.5

[M+CH3COO]-

500.16635

202.6

[M+Na-2H]-

462.12717

199.1

[M]+

441.15195

193.6

[M]-

441.15305

193.6

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

Schembl3509374

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe