CID 493148

Chembl175196

Structural Information

Molecular Formula

C₁₄H₉FN₂O₂

SMILES

C1=CC(=CC(=C1)F)CN2C=NC3=C2C(=O)C=CC3=O

InChI

InChI=1S/C14H9FN2O2/c15-10-3-1-2-9(6-10)7-17-8-16-13-11(18)4-5-12(19)14(13)17/h1-6,8H,7H2

InChIKey

CRFYHSSNDPMWAU-UHFFFAOYSA-N

Compound name

1-[(3-fluorophenyl)methyl]benzimidazole-4,7-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 256.06482 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

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]+	257.07210	154.3
[M+Na]+	279.05404	165.5
[M-H]-	255.05754	158.8
[M+NH4]+	274.09864	171.6
[M+K]+	295.02798	160.2
[M+H-H2O]+	239.06208	145.2
[M+HCOO]-	301.06302	174.9
[M+CH3COO]-	315.07867	167.1
[M+Na-2H]-	277.03949	158.1
[M]+	256.06427	154.5
[M]-	256.06537	154.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.