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 130.0
[M+Na]+ 174.08894 140.0
[M-H]- 150.09244 133.9
[M+NH4]+ 169.13354 151.4
[M+K]+ 190.06288 137.0
[M+H-H2O]+ 134.09698 119.7
[M+HCOO]- 196.09792 147.7
[M+CH3COO]- 210.11357 189.3
[M+Na-2H]- 172.07439 135.3
[M]+ 151.09917 123.0
[M]- 151.10027 123.0
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.