CID 43156642

3-oxo-2-phenylhexanenitrile

Structural Information

Molecular Formula
C12H13NO
SMILES
CCCC(=O)C(C#N)C1=CC=CC=C1
InChI
InChI=1S/C12H13NO/c1-2-6-12(14)11(9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6H2,1H3
InChIKey
WOWZLACRYYWSFE-UHFFFAOYSA-N
Compound name
3-oxo-2-phenylhexanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

187.09972 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 144.6
[M+Na]+ 210.088938 152.9
[M-H]- 186.092444 147.4
[M+NH4]+ 205.133543 162.1
[M+K]+ 226.062878 149.6
[M+H-H2O]+ 170.096980 132.0
[M+HCOO]- 232.097921 163.2
[M+CH3COO]- 246.113571 196.4
[M+Na-2H]- 208.074386 148.3
[M]+ 187.09917142 139.9
[M]- 187.10026858 139.9
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