CID 40515

Disulfide, phenyl trichloromethyl

Structural Information

Molecular Formula

C₇H₅Cl₃S₂

SMILES

C1=CC=C(C=C1)SSC(Cl)(Cl)Cl

InChI

InChI=1S/C7H5Cl3S2/c8-7(9,10)12-11-6-4-2-1-3-5-6/h1-5H

InChIKey

WNSZVZLYZSHDGM-UHFFFAOYSA-N

Compound name

(trichloromethyldisulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.88983 Da
Monoisotopic Mass: 4.4
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]+	258.89711	144.6
[M+Na]+	280.87905	153.7
[M-H]-	256.88255	147.4
[M+NH4]+	275.92365	163.5
[M+K]+	296.85299	147.2
[M+H-H2O]+	240.88709	142.3
[M+HCOO]-	302.88803	142.8
[M+CH3COO]-	316.90368	188.0
[M+Na-2H]-	278.86450	146.4
[M]+	257.88928	148.2
[M]-	257.89038	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe