CID 91647518

3-(2-oxoazetidin-1-yl)benzonitrile

Structural Information

Molecular Formula
C10H8N2O
SMILES
C1CN(C1=O)C2=CC=CC(=C2)C#N
InChI
InChI=1S/C10H8N2O/c11-7-8-2-1-3-9(6-8)12-5-4-10(12)13/h1-3,6H,4-5H2
InChIKey
SNHFRYHTLCJECZ-UHFFFAOYSA-N
Compound name
3-(2-oxoazetidin-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.06366 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.07094 128.9
[M+Na]+ 195.05288 138.0
[M-H]- 171.05638 133.4
[M+NH4]+ 190.09748 140.2
[M+K]+ 211.02682 138.8
[M+H-H2O]+ 155.06092 111.2
[M+HCOO]- 217.06186 147.1
[M+CH3COO]- 231.07751 195.0
[M+Na-2H]- 193.03833 134.9
[M]+ 172.06311 131.1
[M]- 172.06421 131.1
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.