CID 76140

Octadecyl isothiocyanate

Structural Information

Molecular Formula

C₁₉H₃₇NS

SMILES

CCCCCCCCCCCCCCCCCCN=C=S

InChI

InChI=1S/C19H37NS/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

VJIRSSFEIRFISD-UHFFFAOYSA-N

Compound name

1-isothiocyanatooctadecane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 141
Patents: 311.26468 Da
Monoisotopic Mass: 10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.27196	183.8
[M+Na]+	334.25390	191.4
[M+NH4]+	329.29850	190.6
[M+K]+	350.22784	179.4
[M-H]-	310.25740	184.4
[M+Na-2H]-	332.23935	184.8
[M]+	311.26413	185.3
[M]-	311.26523	185.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe