CID 12393370

Cyclooctyl isocyanate

Structural Information

Molecular Formula
C9H15NO
SMILES
C1CCCC(CCC1)N=C=O
InChI
InChI=1S/C9H15NO/c11-8-10-9-6-4-2-1-3-5-7-9/h9H,1-7H2
InChIKey
QYKPRMWZTPVYJC-UHFFFAOYSA-N
Compound name
isocyanatocyclooctane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

279
Patents

153.11537 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 142.6
[M+Na]+ 176.10459 146.5
[M-H]- 152.10809 144.8
[M+NH4]+ 171.14919 152.2
[M+K]+ 192.07853 147.3
[M+H-H2O]+ 136.11263 139.1
[M+HCOO]- 198.11357 153.0
[M+CH3COO]- 212.12922 220.5
[M+Na-2H]- 174.09004 143.8
[M]+ 153.11482 140.7
[M]- 153.11592 140.7
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