CID 255286

2-methyl-3-oxo-3-phenylpropanenitrile

Structural Information

Molecular Formula
C10H9NO
SMILES
CC(C#N)C(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey
QSQMLMUBVHLHFM-UHFFFAOYSA-N
Compound name
2-methyl-3-oxo-3-phenylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

159.06842 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 136.5
[M+Na]+ 182.05764 145.5
[M-H]- 158.06114 139.6
[M+NH4]+ 177.10224 155.0
[M+K]+ 198.03158 142.7
[M+H-H2O]+ 142.06568 124.2
[M+HCOO]- 204.06662 155.6
[M+CH3COO]- 218.08227 191.0
[M+Na-2H]- 180.04309 141.2
[M]+ 159.06787 131.1
[M]- 159.06897 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.