CID 13750115

4-{[2-(1h-imidazol-1-yl)ethyl]amino}benzoic acid

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1=CC(=CC=C1C(=O)O)NCCN2C=CN=C2
InChI
InChI=1S/C12H13N3O2/c16-12(17)10-1-3-11(4-2-10)14-6-8-15-7-5-13-9-15/h1-5,7,9,14H,6,8H2,(H,16,17)
InChIKey
BDCORTMAEMWZNE-UHFFFAOYSA-N
Compound name
4-(2-imidazol-1-ylethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

231.10077 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 150.1
[M+Na]+ 254.08999 156.9
[M-H]- 230.09349 153.0
[M+NH4]+ 249.13459 165.7
[M+K]+ 270.06393 153.5
[M+H-H2O]+ 214.09803 141.5
[M+HCOO]- 276.09897 172.5
[M+CH3COO]- 290.11462 188.8
[M+Na-2H]- 252.07544 154.9
[M]+ 231.10022 149.6
[M]- 231.10132 149.6
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

patents stripe