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

5
Patents

123.1048 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.11208 129.9
[M+Na]+ 146.09402 137.9
[M-H]- 122.09752 131.8
[M+NH4]+ 141.13862 149.4
[M+K]+ 162.06796 130.5
[M+H-H2O]+ 106.10206 123.4
[M+HCOO]- 168.10300 146.6
[M+CH3COO]- 182.11865 176.6
[M+Na-2H]- 144.07947 135.6
[M]+ 123.10425 118.1
[M]- 123.10535 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