CID 20041318

1-benzoyl-2-methylpyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CC1(CCCN1C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H15NO3/c1-13(12(16)17)8-5-9-14(13)11(15)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,16,17)
InChIKey
KBBGVLJOPVWVFH-UHFFFAOYSA-N
Compound name
1-benzoyl-2-methylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

233.1052 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 152.4
[M+Na]+ 256.094418 158.7
[M-H]- 232.097924 156.4
[M+NH4]+ 251.139023 171.6
[M+K]+ 272.068358 156.4
[M+H-H2O]+ 216.102460 146.1
[M+HCOO]- 278.103401 171.3
[M+CH3COO]- 292.119051 185.8
[M+Na-2H]- 254.079866 154.2
[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

No literature data available for this compound.

Patent stripe

patents stripe