CID 69161

612-42-0

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC=C(C(=C1)C(=O)O)NCC(=O)O
InChI
InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14)
InChIKey
PJUXPMVQAZLJEX-UHFFFAOYSA-N
Compound name
2-(carboxymethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

449
Patents

195.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 140.3
[M+Na]+ 218.04238 149.7
[M+NH4]+ 213.08698 146.1
[M+K]+ 234.01632 146.4
[M-H]- 194.04588 139.8
[M+Na-2H]- 216.02783 144.4
[M]+ 195.05261 141.0
[M]- 195.05371 141.0
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