CID 12859572

1-methylcyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C8H13N
SMILES
CC1(CCCCC1)C#N
InChI
InChI=1S/C8H13N/c1-8(7-9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey
KYVFVCXSNCUBTI-UHFFFAOYSA-N
Compound name
1-methylcyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

235
Patents

123.1048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.112076 125.7
[M+Na]+ 146.094018 134.3
[M-H]- 122.097524 129.1
[M+NH4]+ 141.138623 147.7
[M+K]+ 162.067958 131.4
[M+H-H2O]+ 106.102060 115.0
[M+HCOO]- 168.103001 143.3
[M+CH3COO]- 182.118651 183.7
[M+Na-2H]- 144.079466 132.6
[M]+ 123.10425142 117.0
[M]- 123.10534858 117.0
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