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: 1
Patents: 231.10077 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.108046	150.1
[M+Na]+	254.089988	156.9
[M-H]-	230.093494	153.0
[M+NH4]+	249.134593	165.7
[M+K]+	270.063928	153.5
[M+H-H2O]+	214.098030	141.5
[M+HCOO]-	276.098971	172.5
[M+CH3COO]-	290.114621	188.8
[M+Na-2H]-	252.075436	154.9
[M]+	231.10022142	149.6
[M]-	231.10131858	149.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe