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

239
Patents

123.1048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.11208 125.7
[M+Na]+ 146.09402 134.3
[M-H]- 122.09752 129.1
[M+NH4]+ 141.13862 147.7
[M+K]+ 162.06796 131.4
[M+H-H2O]+ 106.10206 115.0
[M+HCOO]- 168.10300 143.3
[M+CH3COO]- 182.11865 183.7
[M+Na-2H]- 144.07947 132.6
[M]+ 123.10425 117.0
[M]- 123.10535 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