CID 82417314

5,5-dimethyl-2-oxocyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C9H13NO
SMILES
CC1(CCC(=O)C(C1)C#N)C
InChI
InChI=1S/C9H13NO/c1-9(2)4-3-8(11)7(5-9)6-10/h7H,3-5H2,1-2H3
InChIKey
NRIGTGRESBUDBE-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

151.09972 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.10700 131.8
[M+Na]+ 174.08894 142.8
[M+NH4]+ 169.13354 138.4
[M+K]+ 190.06288 132.2
[M-H]- 150.09244 126.5
[M+Na-2H]- 172.07439 135.9
[M]+ 151.09917 131.1
[M]- 151.10027 131.1
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

No patent data available for this compound.