CID 22917808

4-isocyanato-1,1-dimethylcyclohexane

Structural Information

Molecular Formula
C9H15NO
SMILES
CC1(CCC(CC1)N=C=O)C
InChI
InChI=1S/C9H15NO/c1-9(2)5-3-8(4-6-9)10-7-11/h8H,3-6H2,1-2H3
InChIKey
YBDUOSLZPXYPDV-UHFFFAOYSA-N
Compound name
4-isocyanato-1,1-dimethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

153.11537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 134.7
[M+Na]+ 176.10459 145.4
[M+NH4]+ 171.14919 145.0
[M+K]+ 192.07853 136.8
[M-H]- 152.10809 137.5
[M+Na-2H]- 174.09004 141.8
[M]+ 153.11482 137.0
[M]- 153.11592 137.0
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