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

4726
Patents

155.13101 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.138286 136.0
[M+Na]+ 178.120228 142.2
[M-H]- 154.123734 137.2
[M+NH4]+ 173.164833 157.7
[M+K]+ 194.094168 141.4
[M+H-H2O]+ 138.128270 130.5
[M+HCOO]- 200.129211 162.0
[M+CH3COO]- 214.144861 183.3
[M+Na-2H]- 176.105676 142.4
[M]+ 155.13046142 139.6
[M]- 155.13155858 139.6
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