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
3
Annotation Hits

15
References

634
Patents

195.05316 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.060436 138.9
[M+Na]+ 218.042378 145.2
[M-H]- 194.045884 140.0
[M+NH4]+ 213.086983 156.2
[M+K]+ 234.016318 143.4
[M+H-H2O]+ 178.050420 133.0
[M+HCOO]- 240.051361 160.7
[M+CH3COO]- 254.067011 180.6
[M+Na-2H]- 216.027826 143.2
[M]+ 195.05261142 137.7
[M]- 195.05370858 137.7
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