CID 64799

Benzoylacetonitrile

Structural Information

Molecular Formula
C9H7NO
SMILES
C1=CC=C(C=C1)C(=O)CC#N
InChI
InChI=1S/C9H7NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6H2
InChIKey
ZJRCIQAMTAINCB-UHFFFAOYSA-N
Compound name
3-oxo-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

3854
Patents

145.05276 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.06004 131.2
[M+Na]+ 168.04198 140.9
[M-H]- 144.04548 134.5
[M+NH4]+ 163.08658 150.3
[M+K]+ 184.01592 138.0
[M+H-H2O]+ 128.05002 119.1
[M+HCOO]- 190.05096 151.6
[M+CH3COO]- 204.06661 187.5
[M+Na-2H]- 166.02743 137.6
[M]+ 145.05221 126.2
[M]- 145.05331 126.2
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