CID 3034104

7495-76-3

Structural Information

Molecular Formula

C₉H₁₉NS₂

SMILES

CCCCC(CC)CNC(=S)S

InChI

InChI=1S/C9H19NS2/c1-3-5-6-8(4-2)7-10-9(11)12/h8H,3-7H2,1-2H3,(H2,10,11,12)

InChIKey

VLBANCOPOQATQH-UHFFFAOYSA-N

Compound name

2-ethylhexylcarbamodithioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 205.09589 Da
Monoisotopic Mass: 3.9
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]+	206.103166	145.6
[M+Na]+	228.085108	150.2
[M-H]-	204.088614	145.0
[M+NH4]+	223.129713	164.8
[M+K]+	244.059048	146.6
[M+H-H2O]+	188.093150	139.4
[M+HCOO]-	250.094091	155.6
[M+CH3COO]-	264.109741	189.7
[M+Na-2H]-	226.070556	143.3
[M]+	205.09534142	147.6
[M]-	205.09643858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe