CID 45157012

864513-32-6

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₃

SMILES

CN1C2=C(C=C(C=C2)CC(=O)O)N(C1=O)C

InChI

InChI=1S/C11H12N2O3/c1-12-8-4-3-7(6-10(14)15)5-9(8)13(2)11(12)16/h3-5H,6H2,1-2H3,(H,14,15)

InChIKey

WYUQWLMROWXNGC-UHFFFAOYSA-N

Compound name

2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 220.0848 Da
Monoisotopic Mass: 0.9
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]+	221.09208	144.7
[M+Na]+	243.07402	156.9
[M-H]-	219.07752	146.8
[M+NH4]+	238.11862	163.5
[M+K]+	259.04796	153.5
[M+H-H2O]+	203.08206	138.4
[M+HCOO]-	265.08300	166.5
[M+CH3COO]-	279.09865	187.4
[M+Na-2H]-	241.05947	148.9
[M]+	220.08425	149.3
[M]-	220.08535	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe