CID 82609573

3-(5-oxopyrrolidin-3-yl)benzoic acid

Structural Information

Molecular Formula
C11H11NO3
SMILES
C1C(CNC1=O)C2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C11H11NO3/c13-10-5-9(6-12-10)7-2-1-3-8(4-7)11(14)15/h1-4,9H,5-6H2,(H,12,13)(H,14,15)
InChIKey
KCGPFGJXWNJLNY-UHFFFAOYSA-N
Compound name
3-(5-oxopyrrolidin-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.0739 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08118 143.5
[M+Na]+ 228.06312 150.4
[M-H]- 204.06662 146.3
[M+NH4]+ 223.10772 161.3
[M+K]+ 244.03706 146.8
[M+H-H2O]+ 188.07116 137.0
[M+HCOO]- 250.07210 162.5
[M+CH3COO]- 264.08775 178.8
[M+Na-2H]- 226.04857 145.2
[M]+ 205.07335 139.3
[M]- 205.07445 139.3
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.