CID 77084

3544-29-4

Structural Information

Molecular Formula

C₉H₂₀N₂S

SMILES

CCCCCCCCSC(=N)N

InChI

InChI=1S/C9H20N2S/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3,(H3,10,11)

InChIKey

VBTYZGFHHOXNGB-UHFFFAOYSA-N

Compound name

octyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 10
Patents: 188.13472 Da
Monoisotopic Mass: 3.6
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]+	189.14200	145.1
[M+Na]+	211.12394	149.4
[M-H]-	187.12744	144.2
[M+NH4]+	206.16854	164.5
[M+K]+	227.09788	146.5
[M+H-H2O]+	171.13198	138.8
[M+HCOO]-	233.13292	162.7
[M+CH3COO]-	247.14857	188.3
[M+Na-2H]-	209.10939	145.4
[M]+	188.13417	145.3
[M]-	188.13527	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe