CID 4516602

1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC1=CC=C(C=C1)CN2C(CCC2=O)C(=O)O
InChI
InChI=1S/C13H15NO3/c1-9-2-4-10(5-3-9)8-14-11(13(16)17)6-7-12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)
InChIKey
OJKNXYHTQNXSEG-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 151.5
[M+Na]+ 256.094418 158.8
[M-H]- 232.097924 155.7
[M+NH4]+ 251.139023 169.1
[M+K]+ 272.068358 155.7
[M+H-H2O]+ 216.102460 144.7
[M+HCOO]- 278.103401 171.3
[M+CH3COO]- 292.119051 188.5
[M+Na-2H]- 254.079866 151.9
[M]+ 233.10465142 150.2
[M]- 233.10574858 150.2
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

patents stripe