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

111
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 136.0
[M+Na]+ 182.05764 147.8
[M+NH4]+ 177.10224 141.0
[M+K]+ 198.03158 138.8
[M-H]- 158.06114 130.6
[M+Na-2H]- 180.04309 140.3
[M]+ 159.06787 135.3
[M]- 159.06897 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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