CID 55280277

4-chloro-3,5-dimethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₈Cl₂O₂S

SMILES

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

InChI

InChI=1S/C8H8Cl2O2S/c1-5-3-7(13(10,11)12)4-6(2)8(5)9/h3-4H,1-2H3

InChIKey

BRVZJSWNJAMLJF-UHFFFAOYSA-N

Compound name

4-chloro-3,5-dimethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.9622 Da
Monoisotopic Mass: 3.3
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]+	238.969476	141.3
[M+Na]+	260.951418	153.5
[M-H]-	236.954924	146.1
[M+NH4]+	255.996023	161.7
[M+K]+	276.925358	148.1
[M+H-H2O]+	220.959460	138.6
[M+HCOO]-	282.960401	150.6
[M+CH3COO]-	296.976051	186.9
[M+Na-2H]-	258.936866	144.4
[M]+	237.96165142	147.8
[M]-	237.96274858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe