CID 4548890

2224-67-1

Structural Information

Molecular Formula

C₈H₉ClO₄S₂

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)S(=O)(=O)Cl

InChI

InChI=1S/C8H9ClO4S2/c1-6-3-4-7(14(2,10)11)5-8(6)15(9,12)13/h3-5H,1-2H3

InChIKey

UAPXGQGQLFOWOC-UHFFFAOYSA-N

Compound name

2-methyl-5-methylsulfonylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 267.96307 Da
Monoisotopic Mass: 1.5
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]+	268.970346	150.9
[M+Na]+	290.952288	161.7
[M-H]-	266.955794	155.6
[M+NH4]+	285.996893	169.0
[M+K]+	306.926228	156.4
[M+H-H2O]+	250.960330	147.0
[M+HCOO]-	312.961271	158.8
[M+CH3COO]-	326.976921	188.6
[M+Na-2H]-	288.937736	154.4
[M]+	267.96252142	157.5
[M]-	267.96361858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe