CID 755565

4-(1h-1,3-benzodiazol-2-yl)butanoic acid

Structural Information

Molecular Formula
C11H12N2O2
SMILES
C1=CC=C2C(=C1)NC(=N2)CCCC(=O)O
InChI
InChI=1S/C11H12N2O2/c14-11(15)7-3-6-10-12-8-4-1-2-5-9(8)13-10/h1-2,4-5H,3,6-7H2,(H,12,13)(H,14,15)
InChIKey
ZDHBKJAJFVSOSF-UHFFFAOYSA-N
Compound name
4-(1H-benzimidazol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

60
Patents

204.08987 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.097146 143.6
[M+Na]+ 227.079088 152.5
[M-H]- 203.082594 143.2
[M+NH4]+ 222.123693 161.5
[M+K]+ 243.053028 148.2
[M+H-H2O]+ 187.087130 136.7
[M+HCOO]- 249.088071 163.6
[M+CH3COO]- 263.103721 179.9
[M+Na-2H]- 225.064536 149.5
[M]+ 204.08932142 144.4
[M]- 204.09041858 144.4
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