CID 4778012

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

Structural Information

Molecular Formula
C12H10N2O3
SMILES
C1C(CN(C1=O)C2=CC=C(C=C2)C#N)C(=O)O
InChI
InChI=1S/C12H10N2O3/c13-6-8-1-3-10(4-2-8)14-7-9(12(16)17)5-11(14)15/h1-4,9H,5,7H2,(H,16,17)
InChIKey
AWHVWOBPWUNUBZ-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.06914 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.076416 151.2
[M+Na]+ 253.058358 161.0
[M-H]- 229.061864 154.4
[M+NH4]+ 248.102963 166.8
[M+K]+ 269.032298 156.4
[M+H-H2O]+ 213.066400 137.6
[M+HCOO]- 275.067341 167.8
[M+CH3COO]- 289.082991 198.4
[M+Na-2H]- 251.043806 152.0
[M]+ 230.06859142 144.4
[M]- 230.06968858 144.4
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

No patent data available for this compound.