CID 294890

1-benzoylpyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
C1CC(N(C1)C(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)
InChIKey
RQYKQWFHJOBBAO-UHFFFAOYSA-N
Compound name
1-benzoylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2644
Patents

219.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.096816 148.2
[M+Na]+ 242.078758 153.9
[M-H]- 218.082264 152.0
[M+NH4]+ 237.123363 165.8
[M+K]+ 258.052698 151.6
[M+H-H2O]+ 202.086800 141.2
[M+HCOO]- 264.087741 167.4
[M+CH3COO]- 278.103391 183.3
[M+Na-2H]- 240.064206 149.3
[M]+ 219.08899142 145.1
[M]- 219.09008858 145.1
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