CID 50895868

1266373-52-7

Structural Information

Molecular Formula
C11H12N2O2
SMILES
CN1C=NC2=C1C=CC(=C2)CCC(=O)O
InChI
InChI=1S/C11H12N2O2/c1-13-7-12-9-6-8(2-4-10(9)13)3-5-11(14)15/h2,4,6-7H,3,5H2,1H3,(H,14,15)
InChIKey
QPFXWOMYCDTNQC-UHFFFAOYSA-N
Compound name
3-(1-methylbenzimidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.09715 143.1
[M+Na]+ 227.07909 153.4
[M-H]- 203.08259 144.4
[M+NH4]+ 222.12369 162.0
[M+K]+ 243.05303 149.9
[M+H-H2O]+ 187.08713 136.2
[M+HCOO]- 249.08807 164.6
[M+CH3COO]- 263.10372 183.6
[M+Na-2H]- 225.06454 148.7
[M]+ 204.08932 146.2
[M]- 204.09042 146.2
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.