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

105
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

literature stripe

Patent stripe

patents stripe