CID 14464675

Pentadecyl isocyanate

Structural Information

Molecular Formula
C16H31NO
SMILES
CCCCCCCCCCCCCCCN=C=O
InChI
InChI=1S/C16H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16-18/h2-15H2,1H3
InChIKey
HULTVDSPXGVYBQ-UHFFFAOYSA-N
Compound name
1-isocyanatopentadecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

485
Patents

253.24057 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.24785 167.9
[M+Na]+ 276.22979 171.1
[M-H]- 252.23329 167.7
[M+NH4]+ 271.27439 185.6
[M+K]+ 292.20373 168.4
[M+H-H2O]+ 236.23783 160.9
[M+HCOO]- 298.23877 191.5
[M+CH3COO]- 312.25442 204.6
[M+Na-2H]- 274.21524 170.4
[M]+ 253.24002 174.1
[M]- 253.24112 174.1
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