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

13
Patents

233.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 151.5
[M+Na]+ 256.09442 158.8
[M-H]- 232.09792 155.7
[M+NH4]+ 251.13902 169.1
[M+K]+ 272.06836 155.7
[M+H-H2O]+ 216.10246 144.7
[M+HCOO]- 278.10340 171.3
[M+CH3COO]- 292.11905 188.5
[M+Na-2H]- 254.07987 151.9
[M]+ 233.10465 150.2
[M]- 233.10575 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