CID 464

Hippuric acid

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC=C(C=C1)C(=O)NCC(=O)O
InChI
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKey
QIAFMBKCNZACKA-UHFFFAOYSA-N
Compound name
2-benzamidoacetic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1388
References

61309
Patents

179.05824 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 136.3
[M+Na]+ 202.047458 142.4
[M-H]- 178.050964 138.6
[M+NH4]+ 197.092063 155.0
[M+K]+ 218.021398 140.9
[M+H-H2O]+ 162.055500 130.3
[M+HCOO]- 224.056441 159.5
[M+CH3COO]- 238.072091 179.0
[M+Na-2H]- 200.032906 141.8
[M]+ 179.05769142 135.1
[M]- 179.05878858 135.1
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