CID 138465

3-benzoylpropionitrile

Structural Information

Molecular Formula
C10H9NO
SMILES
C1=CC=C(C=C1)C(=O)CCC#N
InChI
InChI=1S/C10H9NO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKey
OSPRTYTUQJCKFF-UHFFFAOYSA-N
Compound name
4-oxo-4-phenylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

114
Patents

159.06842 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 135.3
[M+Na]+ 182.05764 144.6
[M-H]- 158.06114 138.4
[M+NH4]+ 177.10224 153.8
[M+K]+ 198.03158 141.4
[M+H-H2O]+ 142.06568 123.0
[M+HCOO]- 204.06662 155.4
[M+CH3COO]- 218.08227 190.2
[M+Na-2H]- 180.04309 141.2
[M]+ 159.06787 130.5
[M]- 159.06897 130.5
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.