PubChemLite - Schembl1101536 (C22H17F4N5O)

Structural Information

Molecular Formula

SMILES

CNC1=NC=C(C=C1)NC(=O)C2=CC3=CC(=CN=C3N2CC4=CC(=CC=C4)F)C(F)(F)F

InChI

InChI=1S/C22H17F4N5O/c1-27-19-6-5-17(11-28-19)30-21(32)18-9-14-8-15(22(24,25)26)10-29-20(14)31(18)12-13-3-2-4-16(23)7-13/h2-11H,12H2,1H3,(H,27,28)(H,30,32)

InChIKey

XTNRHSVPOQBJCX-UHFFFAOYSA-N

Compound name

1-[(3-fluorophenyl)methyl]-N-[6-(methylamino)pyridin-3-yl]-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-2-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]+	444.14421	202.9
[M+Na]+	466.12615	212.8
[M-H]-	442.12965	205.9
[M+NH4]+	461.17075	210.2
[M+K]+	482.10009	204.2
[M+H-H2O]+	426.13419	188.4
[M+HCOO]-	488.13513	219.0
[M+CH3COO]-	502.15078	210.7
[M+Na-2H]-	464.11160	205.5
[M]+	443.13638	200.7
[M]-	443.13748	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14421

202.9

[M+Na]+

466.12615

212.8

[M-H]-

442.12965

205.9

[M+NH4]+

461.17075

210.2

[M+K]+

482.10009

204.2

[M+H-H2O]+

426.13419

188.4

[M+HCOO]-

488.13513

219.0

[M+CH3COO]-

502.15078

210.7

[M+Na-2H]-

464.11160

205.5

[M]+

443.13638

200.7

[M]-

443.13748

200.7

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

Schembl1101536

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe