CID 22933862

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

Structural Information

Molecular Formula
C9H13NO
SMILES
CC1(CCC(=O)CC1C#N)C
InChI
InChI=1S/C9H13NO/c1-9(2)4-3-8(11)5-7(9)6-10/h7H,3-5H2,1-2H3
InChIKey
JTMFNYOXQYSEHN-UHFFFAOYSA-N
Compound name
2,2-dimethyl-5-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

151.09972 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe