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

17
Patents

187.09972 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.10700 145.6
[M+Na]+ 210.08894 153.6
[M-H]- 186.09244 148.5
[M+NH4]+ 205.13354 163.0
[M+K]+ 226.06288 150.8
[M+H-H2O]+ 170.09698 133.1
[M+HCOO]- 232.09792 163.2
[M+CH3COO]- 246.11357 197.2
[M+Na-2H]- 208.07439 148.1
[M]+ 187.09917 140.3
[M]- 187.10027 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