CID 76616

Octyl isocyanate

Structural Information

Molecular Formula
C9H17NO
SMILES
CCCCCCCCN=C=O
InChI
InChI=1S/C9H17NO/c1-2-3-4-5-6-7-8-10-9-11/h2-8H2,1H3
InChIKey
DYQFCTCUULUMTQ-UHFFFAOYSA-N
Compound name
1-isocyanatooctane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

4376
Patents

155.13101 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.13829 136.7
[M+Na]+ 178.12023 146.5
[M+NH4]+ 173.16483 144.3
[M+K]+ 194.09417 139.3
[M-H]- 154.12373 137.0
[M+Na-2H]- 176.10568 140.7
[M]+ 155.13046 137.9
[M]- 155.13156 137.9
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