CID 126804612

4-(5-oxopyrrolidin-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H11NO3
SMILES
C1CC(=O)NC1C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C11H11NO3/c13-10-6-5-9(12-10)7-1-3-8(4-2-7)11(14)15/h1-4,9H,5-6H2,(H,12,13)(H,14,15)
InChIKey
LAFPNIUVRIVWTD-UHFFFAOYSA-N
Compound name
4-(5-oxopyrrolidin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.0739 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.081176 143.5
[M+Na]+ 228.063118 150.4
[M-H]- 204.066624 146.3
[M+NH4]+ 223.107723 161.3
[M+K]+ 244.037058 146.8
[M+H-H2O]+ 188.071160 137.0
[M+HCOO]- 250.072101 162.5
[M+CH3COO]- 264.087751 178.8
[M+Na-2H]- 226.048566 145.2
[M]+ 205.07335142 139.3
[M]- 205.07444858 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.