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 164.5
[M-H]- 243.07752 158.2
[M+NH4]+ 262.11862 170.2
[M+K]+ 283.04796 159.7
[M+H-H2O]+ 227.08206 141.4
[M+HCOO]- 289.08300 171.5
[M+CH3COO]- 303.09865 201.1
[M+Na-2H]- 265.05947 155.4
[M]+ 244.08425 148.6
[M]- 244.08535 148.6
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