CID 407361

S-octadecylthiourea

Structural Information

Molecular Formula

C₁₉H₄₀N₂S

SMILES

CCCCCCCCCCCCCCCCCCSC(=N)N

InChI

InChI=1S/C19H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h2-18H2,1H3,(H3,20,21)

InChIKey

IQYGWEPIBFAIEX-UHFFFAOYSA-N

Compound name

octadecyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 328.29123 Da
Monoisotopic Mass: 9.0
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]+	329.29851	187.4
[M+Na]+	351.28045	187.4
[M-H]-	327.28395	184.5
[M+NH4]+	346.32505	201.1
[M+K]+	367.25439	182.0
[M+H-H2O]+	311.28849	179.2
[M+HCOO]-	373.28943	201.8
[M+CH3COO]-	387.30508	218.3
[M+Na-2H]-	349.26590	183.0
[M]+	328.29068	191.4
[M]-	328.29178	191.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe