CID 66988

Octadecyl isocyanate

Structural Information

Molecular Formula
C19H37NO
SMILES
CCCCCCCCCCCCCCCCCCN=C=O
InChI
InChI=1S/C19H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21/h2-18H2,1H3
InChIKey
QWDQYHPOSSHSAW-UHFFFAOYSA-N
Compound name
1-isocyanatooctadecane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

12109
Patents

295.2875 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.294776 181.2
[M+Na]+ 318.276718 183.2
[M-H]- 294.280224 180.5
[M+NH4]+ 313.321323 197.2
[M+K]+ 334.250658 179.7
[M+H-H2O]+ 278.284760 173.7
[M+HCOO]- 340.285701 203.9
[M+CH3COO]- 354.301351 213.6
[M+Na-2H]- 316.262166 182.2
[M]+ 295.28695142 188.6
[M]- 295.28804858 188.6
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