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]+ 265.037456 157.4
[M+Na]+ 287.019398 168.9
[M-H]- 263.022904 160.9
[M+NH4]+ 282.064003 172.9
[M+K]+ 302.993338 162.6
[M+H-H2O]+ 247.027440 144.8
[M+HCOO]- 309.028381 169.9
[M+CH3COO]- 323.044031 202.8
[M+Na-2H]- 285.004846 157.1
[M]+ 264.02963142 152.8
[M]- 264.03072858 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.