CID 2376771

(3s)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H13NO4
SMILES
CC(=O)C1=CC=C(C=C1)N2C[C@H](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)/t10-/m0/s1
InChIKey
SQGYWRZISBCKMW-JTQLQIEISA-N
Compound name
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

247.08446 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09174 152.8
[M+Na]+ 270.07368 160.0
[M-H]- 246.07718 157.2
[M+NH4]+ 265.11828 169.6
[M+K]+ 286.04762 157.4
[M+H-H2O]+ 230.08172 146.1
[M+HCOO]- 292.08266 172.0
[M+CH3COO]- 306.09831 190.8
[M+Na-2H]- 268.05913 152.2
[M]+ 247.08391 151.7
[M]- 247.08501 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

literature stripe

Patent stripe

patents stripe