CID 2741834

1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC1=CC(=CC(=C1)N2CC(CC2=O)C(=O)O)C
InChI
InChI=1S/C13H15NO3/c1-8-3-9(2)5-11(4-8)14-7-10(13(16)17)6-12(14)15/h3-5,10H,6-7H2,1-2H3,(H,16,17)
InChIKey
ZVYUEYJQRCOJDI-UHFFFAOYSA-N
Compound name
1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

12
Patents

233.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 150.8
[M+Na]+ 256.094418 159.1
[M-H]- 232.097924 155.5
[M+NH4]+ 251.139023 168.8
[M+K]+ 272.068358 156.0
[M+H-H2O]+ 216.102460 144.4
[M+HCOO]- 278.103401 170.6
[M+CH3COO]- 292.119051 189.7
[M+Na-2H]- 254.079866 150.6
[M]+ 233.10465142 150.0
[M]- 233.10574858 150.0
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