CID 13305843

1-isocyanato-2-methylcyclohexane

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1CCCCC1N=C=O
InChI
InChI=1S/C8H13NO/c1-7-4-2-3-5-8(7)9-6-10/h7-8H,2-5H2,1H3
InChIKey
VDVDIOHQFKXVFQ-UHFFFAOYSA-N
Compound name
1-isocyanato-2-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

209
Patents

139.09972 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.4
[M+Na]+ 162.088938 134.2
[M-H]- 138.092444 132.9
[M+NH4]+ 157.133543 150.5
[M+K]+ 178.062878 133.6
[M+H-H2O]+ 122.096980 122.7
[M+HCOO]- 184.097921 152.1
[M+CH3COO]- 198.113571 177.5
[M+Na-2H]- 160.074386 134.3
[M]+ 139.09917142 125.1
[M]- 139.10026858 125.1
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