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

6
Patents

137.12045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.127726 128.7
[M+Na]+ 160.109668 137.7
[M-H]- 136.113174 132.3
[M+NH4]+ 155.154273 150.4
[M+K]+ 176.083608 134.7
[M+H-H2O]+ 120.117710 118.1
[M+HCOO]- 182.118651 146.0
[M+CH3COO]- 196.134301 187.4
[M+Na-2H]- 158.095116 134.5
[M]+ 137.11990142 120.6
[M]- 137.12099858 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