CID 228472

1848-99-3

Structural Information

Molecular Formula
C11H10N2O5
SMILES
C1=CC=C2C(=C1)N(C(=O)N2CC(=O)O)CC(=O)O
InChI
InChI=1S/C11H10N2O5/c14-9(15)5-12-7-3-1-2-4-8(7)13(11(12)18)6-10(16)17/h1-4H,5-6H2,(H,14,15)(H,16,17)
InChIKey
JMTPLUIWGNLLNB-UHFFFAOYSA-N
Compound name
2-[3-(carboxymethyl)-2-oxobenzimidazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
Patents

250.05898 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.066256 149.6
[M+Na]+ 273.048198 160.0
[M-H]- 249.051704 150.1
[M+NH4]+ 268.092803 165.7
[M+K]+ 289.022138 157.0
[M+H-H2O]+ 233.056240 143.1
[M+HCOO]- 295.057181 169.5
[M+CH3COO]- 309.072831 188.3
[M+Na-2H]- 271.033646 153.2
[M]+ 250.05843142 153.5
[M]- 250.05952858 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe