CID 5155008

51552-86-4

Structural Information

Molecular Formula
C10H11NO4
SMILES
C1=CC(=CC=C1C(=O)O)NCCC(=O)O
InChI
InChI=1S/C10H11NO4/c12-9(13)5-6-11-8-3-1-7(2-4-8)10(14)15/h1-4,11H,5-6H2,(H,12,13)(H,14,15)
InChIKey
HTHYQFCJTZRJIH-UHFFFAOYSA-N
Compound name
4-(2-carboxyethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

45
Patents

209.0688 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.076076 143.5
[M+Na]+ 232.058018 149.4
[M-H]- 208.061524 144.4
[M+NH4]+ 227.102623 160.2
[M+K]+ 248.031958 147.4
[M+H-H2O]+ 192.066060 137.4
[M+HCOO]- 254.067001 164.9
[M+CH3COO]- 268.082651 183.7
[M+Na-2H]- 230.043466 147.2
[M]+ 209.06825142 142.6
[M]- 209.06934858 142.6
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