CID 100001

N-benzoylhistidine

Structural Information

Molecular Formula
C13H13N3O3
SMILES
C1=CC=C(C=C1)C(=O)NC(CC2=CN=CN2)C(=O)O
InChI
InChI=1S/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)
InChIKey
AUDPUFBIVWMAED-UHFFFAOYSA-N
Compound name
2-benzamido-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

40
Patents

259.0957 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.10298 157.5
[M+Na]+ 282.08492 162.1
[M-H]- 258.08842 158.8
[M+NH4]+ 277.12952 170.7
[M+K]+ 298.05886 158.7
[M+H-H2O]+ 242.09296 148.9
[M+HCOO]- 304.09390 176.5
[M+CH3COO]- 318.10955 190.8
[M+Na-2H]- 280.07037 159.8
[M]+ 259.09515 154.5
[M]- 259.09625 154.5
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.