CID 22992894

3,3-dimethylcyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C9H15N
SMILES
CC1(CCCC(C1)C#N)C
InChI
InChI=1S/C9H15N/c1-9(2)5-3-4-8(6-9)7-10/h8H,3-6H2,1-2H3
InChIKey
FARIATAEMGAUQH-UHFFFAOYSA-N
Compound name
3,3-dimethylcyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

137.12045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.12773 128.7
[M+Na]+ 160.10967 137.7
[M-H]- 136.11317 132.3
[M+NH4]+ 155.15427 150.4
[M+K]+ 176.08361 134.7
[M+H-H2O]+ 120.11771 118.1
[M+HCOO]- 182.11865 146.0
[M+CH3COO]- 196.13430 187.4
[M+Na-2H]- 158.09512 134.5
[M]+ 137.11990 120.6
[M]- 137.12100 120.6
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