PubChemLite - Schembl1473128 (C24H18FN7O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1=C(C#N)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4N5C=NC=N5)F

InChI

InChI=1S/C24H18FN7O2/c25-19-12-29-23(32-14-27-13-30-32)21-20(19)18(11-28-21)22(33)24(34)31-8-6-16(7-9-31)17(10-26)15-4-2-1-3-5-15/h1-5,11-14,28H,6-9H2

InChIKey

HLWGMRLYYSBSBO-UHFFFAOYSA-N

Compound name

2-[1-[2-[4-fluoro-7-(1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-ylidene]-2-phenylacetonitrile

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]+	456.15788	202.4
[M+Na]+	478.13982	209.6
[M-H]-	454.14332	202.2
[M+NH4]+	473.18442	203.6
[M+K]+	494.11376	198.8
[M+H-H2O]+	438.14786	181.4
[M+HCOO]-	500.14880	207.9
[M+CH3COO]-	514.16445	205.7
[M+Na-2H]-	476.12527	197.2
[M]+	455.15005	192.0
[M]-	455.15115	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.15788

202.4

[M+Na]+

478.13982

209.6

[M-H]-

454.14332

202.2

[M+NH4]+

473.18442

203.6

[M+K]+

494.11376

198.8

[M+H-H2O]+

438.14786

181.4

[M+HCOO]-

500.14880

207.9

[M+CH3COO]-

514.16445

205.7

[M+Na-2H]-

476.12527

197.2

[M]+

455.15005

192.0

[M]-

455.15115

192.0

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

Schembl1473128

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe