CID 389686

Nsc686141

Structural Information

Molecular Formula
C12H13NO5
SMILES
CN(C1=CC=CC=C1C(=O)O)C(=O)CCC(=O)O
InChI
InChI=1S/C12H13NO5/c1-13(10(14)6-7-11(15)16)9-5-3-2-4-8(9)12(17)18/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKey
IAVFCZYWCISZSF-UHFFFAOYSA-N
Compound name
2-[3-carboxypropanoyl(methyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

251.07938 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 153.7
[M+Na]+ 274.06860 158.9
[M-H]- 250.07210 155.9
[M+NH4]+ 269.11320 169.2
[M+K]+ 290.04254 158.5
[M+H-H2O]+ 234.07664 147.1
[M+HCOO]- 296.07758 174.4
[M+CH3COO]- 310.09323 194.7
[M+Na-2H]- 272.05405 154.6
[M]+ 251.07883 154.9
[M]- 251.07993 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.