CID 661355

75655-45-7

Structural Information

Molecular Formula
C11H12N2O3
SMILES
CN1C2=CC=CC=C2N(C1=O)CCC(=O)O
InChI
InChI=1S/C11H12N2O3/c1-12-8-4-2-3-5-9(8)13(11(12)16)7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)
InChIKey
GKRUPQCGSGTQDB-UHFFFAOYSA-N
Compound name
3-(3-methyl-2-oxobenzimidazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

220.0848 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.09208 145.0
[M+Na]+ 243.07402 156.3
[M-H]- 219.07752 146.8
[M+NH4]+ 238.11862 163.5
[M+K]+ 259.04796 152.9
[M+H-H2O]+ 203.08206 138.4
[M+HCOO]- 265.08300 166.8
[M+CH3COO]- 279.09865 186.2
[M+Na-2H]- 241.05947 150.0
[M]+ 220.08425 149.2
[M]- 220.08535 149.2
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