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]+ 138.12773 127.9
[M+Na]+ 160.10967 136.6
[M-H]- 136.11317 131.3
[M+NH4]+ 155.15427 148.0
[M+K]+ 176.08361 134.1
[M+H-H2O]+ 120.11771 116.8
[M+HCOO]- 182.11865 145.2
[M+CH3COO]- 196.13430 188.8
[M+Na-2H]- 158.09512 132.2
[M]+ 137.11990 119.9
[M]- 137.12100 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