CID 35374

30538-01-3

Structural Information

Molecular Formula

C₇H₁₃NOS₂

SMILES

CC(=O)CCSC(=S)N(C)C

InChI

InChI=1S/C7H13NOS2/c1-6(9)4-5-11-7(10)8(2)3/h4-5H2,1-3H3

InChIKey

YYWGKYKESNNUMG-UHFFFAOYSA-N

Compound name

3-oxobutyl N,N-dimethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.04385 Da
Monoisotopic Mass: 0.9
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]+	192.05113	140.3
[M+Na]+	214.03307	146.1
[M-H]-	190.03657	141.7
[M+NH4]+	209.07767	160.6
[M+K]+	230.00701	144.2
[M+H-H2O]+	174.04111	134.3
[M+HCOO]-	236.04205	151.8
[M+CH3COO]-	250.05770	187.6
[M+Na-2H]-	212.01852	138.5
[M]+	191.04330	143.6
[M]-	191.04440	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe