CID 62873987

1-[(3-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H12N2O3
SMILES
C1CC(=O)N(C1C(=O)O)CC2=CC(=CC=C2)C#N
InChI
InChI=1S/C13H12N2O3/c14-7-9-2-1-3-10(6-9)8-15-11(13(17)18)4-5-12(15)16/h1-3,6,11H,4-5,8H2,(H,17,18)
InChIKey
ZLNDUOFDNMCDSU-UHFFFAOYSA-N
Compound name
1-[(3-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

244.0848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 155.1
[M+Na]+ 267.07402 165.3
[M+NH4]+ 262.11862 158.1
[M+K]+ 283.04796 158.8
[M-H]- 243.07752 148.8
[M+Na-2H]- 265.05947 157.0
[M]+ 244.08425 153.6
[M]- 244.08535 153.6
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

patents stripe