CID 18711393

1-isocyano-2-methylcyclohexane

Structural Information

Molecular Formula
C8H13N
SMILES
CC1CCCCC1[N+]#[C-]
InChI
InChI=1S/C8H13N/c1-7-5-3-4-6-8(7)9-2/h7-8H,3-6H2,1H3
InChIKey
PVTKDRMRAYXRAD-UHFFFAOYSA-N
Compound name
1-isocyano-2-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

123.1048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.112076 129.9
[M+Na]+ 146.094018 137.9
[M-H]- 122.097524 131.8
[M+NH4]+ 141.138623 149.4
[M+K]+ 162.067958 130.5
[M+H-H2O]+ 106.102060 123.4
[M+HCOO]- 168.103001 146.6
[M+CH3COO]- 182.118651 176.6
[M+Na-2H]- 144.079466 135.6
[M]+ 123.10425142 118.1
[M]- 123.10534858 118.1
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