CID 43347881

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

Structural Information

Molecular Formula
C12H9ClN2O3
SMILES
C1C(CN(C1=O)C2=CC(=C(C=C2)C#N)Cl)C(=O)O
InChI
InChI=1S/C12H9ClN2O3/c13-10-4-9(2-1-7(10)5-14)15-6-8(12(17)18)3-11(15)16/h1-2,4,8H,3,6H2,(H,17,18)
InChIKey
KZRPXJBBZVIZEC-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.03018 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03746 157.4
[M+Na]+ 287.01940 168.9
[M-H]- 263.02290 160.9
[M+NH4]+ 282.06400 172.9
[M+K]+ 302.99334 162.6
[M+H-H2O]+ 247.02744 144.8
[M+HCOO]- 309.02838 169.9
[M+CH3COO]- 323.04403 202.8
[M+Na-2H]- 285.00485 157.1
[M]+ 264.02963 152.8
[M]- 264.03073 152.8
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.