CID 23273690

4-(2-amino-2-oxoethyl)benzoic acid

Structural Information

Molecular Formula
C9H9NO3
SMILES
C1=CC(=CC=C1CC(=O)N)C(=O)O
InChI
InChI=1S/C9H9NO3/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H2,10,11)(H,12,13)
InChIKey
YMKXCDDRWMQOBA-UHFFFAOYSA-N
Compound name
4-(2-amino-2-oxoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

179.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 137.0
[M+Na]+ 202.04746 147.2
[M+NH4]+ 197.09206 143.7
[M+K]+ 218.02140 143.3
[M-H]- 178.05096 137.5
[M+Na-2H]- 200.03291 141.8
[M]+ 179.05769 138.2
[M]- 179.05879 138.2
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