CID 2900602

1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
CCC1=CC=C(C=C1)N2CC(CC2=O)C(=O)O
InChI
InChI=1S/C13H15NO3/c1-2-9-3-5-11(6-4-9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)
InChIKey
DFTUTKZCUVWXKB-UHFFFAOYSA-N
Compound name
1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

233.1052 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 151.5
[M+Na]+ 256.094418 158.8
[M-H]- 232.097924 155.7
[M+NH4]+ 251.139023 169.1
[M+K]+ 272.068358 155.7
[M+H-H2O]+ 216.102460 144.7
[M+HCOO]- 278.103401 171.3
[M+CH3COO]- 292.119051 188.5
[M+Na-2H]- 254.079866 151.9
[M]+ 233.10465142 150.2
[M]- 233.10574858 150.2
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