CID 11423635

Trans-4-methylcyclohexylisocyanate

Structural Information

Molecular Formula
C8H13NO
SMILES
CC1CCC(CC1)N=C=O
InChI
InChI=1S/C8H13NO/c1-7-2-4-8(5-3-7)9-6-10/h7-8H,2-5H2,1H3
InChIKey
SWSXEZOUBBVKCO-UHFFFAOYSA-N
Compound name
1-isocyanato-4-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1189
Patents

139.09972 Da
Monoisotopic Mass

3.0
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

literature stripe

Patent stripe

patents stripe