CID 5115

7292-81-1

Structural Information

Molecular Formula
C9H9NO4
SMILES
C1=CC(=CC=C1C(C(=O)O)N)C(=O)O
InChI
InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)
InChIKey
VTMJKPGFERYGJF-UHFFFAOYSA-N
Compound name
4-[amino(carboxy)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

57
References

71
Patents

195.05316 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 139.7
[M+Na]+ 218.04238 145.8
[M-H]- 194.04588 140.4
[M+NH4]+ 213.08698 156.7
[M+K]+ 234.01632 144.3
[M+H-H2O]+ 178.05042 134.0
[M+HCOO]- 240.05136 159.9
[M+CH3COO]- 254.06701 181.1
[M+Na-2H]- 216.02783 141.6
[M]+ 195.05261 136.9
[M]- 195.05371 136.9
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