CID 7216

Sulfallate

Structural Information

Molecular Formula

C₈H₁₄ClNS₂

SMILES

CCN(CC)C(=S)SCC(=C)Cl

InChI

InChI=1S/C8H14ClNS2/c1-4-10(5-2)8(11)12-6-7(3)9/h3-6H2,1-2H3

InChIKey

XJCLWVXTCRQIDI-UHFFFAOYSA-N

Compound name

2-chloroprop-2-enyl N,N-diethylcarbamodithioate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 20
References: 8915
Patents: 223.02562 Da
Monoisotopic Mass: 3.1
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]+	224.03290	145.8
[M+Na]+	246.01484	151.8
[M-H]-	222.01834	147.2
[M+NH4]+	241.05944	165.8
[M+K]+	261.98878	147.5
[M+H-H2O]+	206.02288	141.1
[M+HCOO]-	268.02382	152.4
[M+CH3COO]-	282.03947	192.4
[M+Na-2H]-	244.00029	143.1
[M]+	223.02507	149.7
[M]-	223.02617	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe