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

206
Patents

139.09972 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 128.4
[M+Na]+ 162.08894 134.2
[M-H]- 138.09244 132.9
[M+NH4]+ 157.13354 150.5
[M+K]+ 178.06288 133.6
[M+H-H2O]+ 122.09698 122.7
[M+HCOO]- 184.09792 152.1
[M+CH3COO]- 198.11357 177.5
[M+Na-2H]- 160.07439 134.3
[M]+ 139.09917 125.1
[M]- 139.10027 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