CID 77421

3808-87-5

Structural Information

Molecular Formula

C₁₂H₄Cl₆S₂

SMILES

C1=C(C(=CC(=C1Cl)Cl)Cl)SSC2=CC(=C(C=C2Cl)Cl)Cl

InChI

InChI=1S/C12H4Cl6S2/c13-5-1-9(17)11(3-7(5)15)19-20-12-4-8(16)6(14)2-10(12)18/h1-4H

InChIKey

ZUVJVEOHQKNMPN-UHFFFAOYSA-N

Compound name

1,2,4-trichloro-5-[(2,4,5-trichlorophenyl)disulfanyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 491
Patents: 421.78857 Da
Monoisotopic Mass: 7.8
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]+	422.79585	177.6
[M+Na]+	444.77779	186.0
[M-H]-	420.78129	177.9
[M+NH4]+	439.82239	188.6
[M+K]+	460.75173	181.0
[M+H-H2O]+	404.78583	175.9
[M+HCOO]-	466.78677	161.9
[M+CH3COO]-	480.80242	183.7
[M+Na-2H]-	442.76324	171.3
[M]+	421.78802	177.7
[M]-	421.78912	177.7

Literature stripe

literature stripe

Patent stripe

patents stripe