CID 85643

S-hexadecylisothiuronium bromide

Structural Information

Molecular Formula

C₁₇H₃₆N₂S

SMILES

CCCCCCCCCCCCCCCCSC(=N)N

InChI

InChI=1S/C17H36N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-17(18)19/h2-16H2,1H3,(H3,18,19)

InChIKey

GKPIXYIFLKNNKB-UHFFFAOYSA-N

Compound name

hexadecyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 300.25992 Da
Monoisotopic Mass: 7.9
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]+	301.26720	179.4
[M+Na]+	323.24914	184.8
[M+NH4]+	318.29374	185.6
[M+K]+	339.22308	175.2
[M-H]-	299.25264	179.5
[M+Na-2H]-	321.23459	179.4
[M]+	300.25937	180.2
[M]-	300.26047	180.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe