CID 11217686

4-methyl-3-oxo-2-phenylpentanenitrile

Structural Information

Molecular Formula
C12H13NO
SMILES
CC(C)C(=O)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H13NO/c1-9(2)12(14)11(8-13)10-6-4-3-5-7-10/h3-7,9,11H,1-2H3
InChIKey
NISSRHCRSOSRCJ-UHFFFAOYSA-N
Compound name
4-methyl-3-oxo-2-phenylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

187.09972 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 145.6
[M+Na]+ 210.088938 153.6
[M-H]- 186.092444 148.5
[M+NH4]+ 205.133543 163.0
[M+K]+ 226.062878 150.8
[M+H-H2O]+ 170.096980 133.1
[M+HCOO]- 232.097921 163.2
[M+CH3COO]- 246.113571 197.2
[M+Na-2H]- 208.074386 148.1
[M]+ 187.09917142 140.3
[M]- 187.10026858 140.3
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

patents stripe