PubChemLite - Schembl6441386 (C25H20FN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)C5=NNC(=N5)CC#N

InChI

InChI=1S/C25H20FN7O3/c26-18-7-6-16(23-29-19(8-9-27)30-31-23)21-20(18)17(14-28-21)22(34)25(36)33-12-10-32(11-13-33)24(35)15-4-2-1-3-5-15/h1-7,14,28H,8,10-13H2,(H,29,30,31)

InChIKey

UNLXCXIVDBBXRP-UHFFFAOYSA-N

Compound name

2-[3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetonitrile

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]+	486.16844	208.8
[M+Na]+	508.15038	215.6
[M-H]-	484.15388	207.9
[M+NH4]+	503.19498	208.5
[M+K]+	524.12432	205.2
[M+H-H2O]+	468.15842	188.5
[M+HCOO]-	530.15936	212.9
[M+CH3COO]-	544.17501	211.3
[M+Na-2H]-	506.13583	202.5
[M]+	485.16061	198.8
[M]-	485.16171	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.16844

208.8

[M+Na]+

508.15038

215.6

[M-H]-

484.15388

207.9

[M+NH4]+

503.19498

208.5

[M+K]+

524.12432

205.2

[M+H-H2O]+

468.15842

188.5

[M+HCOO]-

530.15936

212.9

[M+CH3COO]-

544.17501

211.3

[M+Na-2H]-

506.13583

202.5

[M]+

485.16061

198.8

[M]-

485.16171

198.8

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

Schembl6441386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe