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

42
Patents

153.11537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.122646 131.9
[M+Na]+ 176.104588 138.3
[M-H]- 152.108094 136.6
[M+NH4]+ 171.149193 155.5
[M+K]+ 192.078528 137.6
[M+H-H2O]+ 136.112630 127.0
[M+HCOO]- 198.113571 155.3
[M+CH3COO]- 212.129221 180.1
[M+Na-2H]- 174.090036 138.5
[M]+ 153.11482142 129.3
[M]- 153.11591858 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