CID 119914

Einecs 248-938-1

Structural Information

Molecular Formula

C₇H₅Cl₃O₂S

SMILES

CC1=CC(=C(C=C1Cl)Cl)S(=O)(=O)Cl

InChI

InChI=1S/C7H5Cl3O2S/c1-4-2-7(13(10,11)12)6(9)3-5(4)8/h2-3H,1H3

InChIKey

DFBKCDYLPLBSJP-UHFFFAOYSA-N

Compound name

2,4-dichloro-5-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 259
Patents: 257.9076 Da
Monoisotopic Mass: 3.6
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]+	258.91488	143.3
[M+Na]+	280.89682	155.5
[M-H]-	256.90032	147.2
[M+NH4]+	275.94142	162.7
[M+K]+	296.87076	149.7
[M+H-H2O]+	240.90486	141.5
[M+HCOO]-	302.90580	147.5
[M+CH3COO]-	316.92145	189.4
[M+Na-2H]-	278.88227	145.8
[M]+	257.90705	149.2
[M]-	257.90815	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe