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]+ 234.11248 152.4
[M+Na]+ 256.09442 158.7
[M-H]- 232.09792 156.4
[M+NH4]+ 251.13902 171.6
[M+K]+ 272.06836 156.4
[M+H-H2O]+ 216.10246 146.1
[M+HCOO]- 278.10340 171.3
[M+CH3COO]- 292.11905 185.8
[M+Na-2H]- 254.07987 154.2
[M]+ 233.10465 150.0
[M]- 233.10575 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