CID 24813838

246033-22-7

Structural Information

Molecular Formula

C₈H₇ClO₄S

SMILES

CC1=CC2=C(C=C1S(=O)(=O)Cl)OCO2

InChI

InChI=1S/C8H7ClO4S/c1-5-2-6-7(13-4-12-6)3-8(5)14(9,10)11/h2-3H,4H2,1H3

InChIKey

XDFACGYICDTWAH-UHFFFAOYSA-N

Compound name

6-methyl-1,3-benzodioxole-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.97536 Da
Monoisotopic Mass: 2.1
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]+	234.98264	143.3
[M+Na]+	256.96458	155.1
[M-H]-	232.96808	150.5
[M+NH4]+	252.00918	163.4
[M+K]+	272.93852	154.0
[M+H-H2O]+	216.97262	140.6
[M+HCOO]-	278.97356	155.9
[M+CH3COO]-	292.98921	183.2
[M+Na-2H]-	254.95003	149.7
[M]+	233.97481	151.1
[M]-	233.97591	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe