CID 12614300

(2-isocyanatoethyl)cyclohexane

Structural Information

Molecular Formula
C9H15NO
SMILES
C1CCC(CC1)CCN=C=O
InChI
InChI=1S/C9H15NO/c11-8-10-7-6-9-4-2-1-3-5-9/h9H,1-7H2
InChIKey
FRZASDFCNJQWML-UHFFFAOYSA-N
Compound name
2-isocyanatoethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

251
Patents

153.11537 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.122646 133.5
[M+Na]+ 176.104588 137.9
[M-H]- 152.108094 137.4
[M+NH4]+ 171.149193 154.6
[M+K]+ 192.078528 137.0
[M+H-H2O]+ 136.112630 127.3
[M+HCOO]- 198.113571 156.9
[M+CH3COO]- 212.129221 179.5
[M+Na-2H]- 174.090036 139.5
[M]+ 153.11482142 130.2
[M]- 153.11591858 130.2
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