CID 482706

Chembl179740

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₂

SMILES

C1=CC=C2C(=C1)NC(=N2)C3(C=CC(=O)C=C3)O

InChI

InChI=1S/C13H10N2O2/c16-9-5-7-13(17,8-6-9)12-14-10-3-1-2-4-11(10)15-12/h1-8,17H,(H,14,15)

InChIKey

IKIFSOMFLXMYRQ-UHFFFAOYSA-N

Compound name

4-(1H-benzimidazol-2-yl)-4-hydroxycyclohexa-2,5-dien-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 226.07423 Da
Monoisotopic Mass: 1.1
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]+	227.08151	147.9
[M+Na]+	249.06345	158.6
[M-H]-	225.06695	151.4
[M+NH4]+	244.10805	166.8
[M+K]+	265.03739	152.9
[M+H-H2O]+	209.07149	140.4
[M+HCOO]-	271.07243	168.3
[M+CH3COO]-	285.08808	160.6
[M+Na-2H]-	247.04890	155.6
[M]+	226.07368	146.9
[M]-	226.07478	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe