CID 168679

Antarsin

Structural Information

Molecular Formula

C₁₀H₁₄S₃

SMILES

CC1=CC=C(C=C1)SCC(CS)S

InChI

InChI=1S/C10H14S3/c1-8-2-4-10(5-3-8)13-7-9(12)6-11/h2-5,9,11-12H,6-7H2,1H3

InChIKey

NAFZRYXFRRBHPD-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)sulfanylpropane-1,2-dithiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 230.02576 Da
Monoisotopic Mass: 3.4
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]+	231.03304	143.3
[M+Na]+	253.01498	150.9
[M-H]-	229.01848	146.0
[M+NH4]+	248.05958	161.9
[M+K]+	268.98892	144.7
[M+H-H2O]+	213.02302	137.4
[M+HCOO]-	275.02396	149.1
[M+CH3COO]-	289.03961	190.8
[M+Na-2H]-	251.00043	142.4
[M]+	230.02521	145.4
[M]-	230.02631	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe