CID 2384255

938058-97-0

Structural Information

Molecular Formula
C11H11N2O4
SMILES
C1=CC=C2C(=C1)N(C=[N+]2CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H10N2O4/c14-10(15)5-12-7-13(6-11(16)17)9-4-2-1-3-8(9)12/h1-4,7H,5-6H2,(H-,14,15,16,17)/p+1
InChIKey
OZJQCPQLYNUHIB-UHFFFAOYSA-O
Compound name
2-[3-(carboxymethyl)benzimidazol-3-ium-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

235.07188 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07916 149.4
[M+Na]+ 258.06110 158.6
[M-H]- 234.06460 149.9
[M+NH4]+ 253.10570 165.7
[M+K]+ 274.03504 150.0
[M+H-H2O]+ 218.06914 145.4
[M+HCOO]- 280.07008 168.6
[M+CH3COO]- 294.08573 178.1
[M+Na-2H]- 256.04655 156.2
[M]+ 235.07133 150.7
[M]- 235.07243 150.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.