CID 4118828

1-(4-acetylphenyl)-5-oxo-3-pyrrolidinecarboxylic acid

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC(=O)C1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
InChIKey
SQGYWRZISBCKMW-UHFFFAOYSA-N
Compound name
1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

247.08446 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.091736 152.8
[M+Na]+ 270.073678 160.0
[M-H]- 246.077184 157.2
[M+NH4]+ 265.118283 169.6
[M+K]+ 286.047618 157.4
[M+H-H2O]+ 230.081720 146.1
[M+HCOO]- 292.082661 172.0
[M+CH3COO]- 306.098311 190.8
[M+Na-2H]- 268.059126 152.2
[M]+ 247.08391142 151.7
[M]- 247.08500858 151.7
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