CID 170456267

3-[[(2s)-4-oxopyrrolidine-2-carbonyl]amino]benzoic acid

Structural Information

Molecular Formula
C12H12N2O4
SMILES
C1[C@H](NCC1=O)C(=O)NC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C12H12N2O4/c15-9-5-10(13-6-9)11(16)14-8-3-1-2-7(4-8)12(17)18/h1-4,10,13H,5-6H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKey
YUGSHJZCKBBZDQ-JTQLQIEISA-N
Compound name
3-[[(2S)-4-oxopyrrolidine-2-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.086986 153.4
[M+Na]+ 271.068928 158.7
[M-H]- 247.072434 156.1
[M+NH4]+ 266.113533 168.8
[M+K]+ 287.042868 155.6
[M+H-H2O]+ 231.076970 146.3
[M+HCOO]- 293.077911 172.5
[M+CH3COO]- 307.093561 188.7
[M+Na-2H]- 269.054376 154.0
[M]+ 248.07916142 148.8
[M]- 248.08025858 148.8
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.