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

35
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 131.9
[M+Na]+ 176.10459 138.3
[M-H]- 152.10809 136.6
[M+NH4]+ 171.14919 155.5
[M+K]+ 192.07853 137.6
[M+H-H2O]+ 136.11263 127.0
[M+HCOO]- 198.11357 155.3
[M+CH3COO]- 212.12922 180.1
[M+Na-2H]- 174.09004 138.5
[M]+ 153.11482 129.3
[M]- 153.11592 129.3
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