CID 20198297

(2-aminobenzoyl)acetate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

179.05824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 136.2
[M+Na]+ 202.04746 143.2
[M-H]- 178.05096 138.3
[M+NH4]+ 197.09206 154.8
[M+K]+ 218.02140 141.3
[M+H-H2O]+ 162.05550 130.4
[M+HCOO]- 224.05644 158.7
[M+CH3COO]- 238.07209 180.3
[M+Na-2H]- 200.03291 139.9
[M]+ 179.05769 134.5
[M]- 179.05879 134.5
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