CID 57806763

3,5-dimethylcyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C9H15N
SMILES
CC1CC(CC(C1)C#N)C
InChI
InChI=1S/C9H15N/c1-7-3-8(2)5-9(4-7)6-10/h7-9H,3-5H2,1-2H3
InChIKey
JEZCNMKKLFSZFR-UHFFFAOYSA-N
Compound name
3,5-dimethylcyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

137.12045 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.127726 127.9
[M+Na]+ 160.109668 136.6
[M-H]- 136.113174 131.3
[M+NH4]+ 155.154273 148.0
[M+K]+ 176.083608 134.1
[M+H-H2O]+ 120.117710 116.8
[M+HCOO]- 182.118651 145.2
[M+CH3COO]- 196.134301 188.8
[M+Na-2H]- 158.095116 132.2
[M]+ 137.11990142 119.9
[M]- 137.12099858 119.9
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