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

1
Patents

187.09972 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.10700 144.6
[M+Na]+ 210.08894 152.9
[M-H]- 186.09244 147.4
[M+NH4]+ 205.13354 162.1
[M+K]+ 226.06288 149.6
[M+H-H2O]+ 170.09698 132.0
[M+HCOO]- 232.09792 163.2
[M+CH3COO]- 246.11357 196.4
[M+Na-2H]- 208.07439 148.3
[M]+ 187.09917 139.9
[M]- 187.10027 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