CID 24701923

3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

Structural Information

Molecular Formula
C12H12N2O
SMILES
C1CC(=O)N(C1)CC2=CC(=CC=C2)C#N
InChI
InChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,9H2
InChIKey
DGWXVKOHAAHEIH-UHFFFAOYSA-N
Compound name
3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

200.09496 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.10224 144.2
[M+Na]+ 223.08418 154.0
[M-H]- 199.08768 148.2
[M+NH4]+ 218.12878 161.6
[M+K]+ 239.05812 149.0
[M+H-H2O]+ 183.09222 130.2
[M+HCOO]- 245.09316 162.7
[M+CH3COO]- 259.10881 195.8
[M+Na-2H]- 221.06963 147.2
[M]+ 200.09441 137.5
[M]- 200.09551 137.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe