CID 4962200

4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1CC(=O)N(C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H13NO3/c14-11-2-1-7-13(11)8-9-3-5-10(6-4-9)12(15)16/h3-6H,1-2,7-8H2,(H,15,16)
InChIKey
MXSDEKJNUFFBSR-UHFFFAOYSA-N
Compound name
4-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

28
Patents

219.08954 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 147.4
[M+Na]+ 242.07876 154.3
[M-H]- 218.08226 151.4
[M+NH4]+ 237.12336 165.3
[M+K]+ 258.05270 151.4
[M+H-H2O]+ 202.08680 140.5
[M+HCOO]- 264.08774 167.6
[M+CH3COO]- 278.10339 184.2
[M+Na-2H]- 240.06421 149.0
[M]+ 219.08899 145.4
[M]- 219.09009 145.4
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