CID 562787

80745-07-9

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃S

SMILES

CC1=CC(=C(C(=C1S(=O)(=O)Cl)C)C)OC

InChI

InChI=1S/C10H13ClO3S/c1-6-5-9(14-4)7(2)8(3)10(6)15(11,12)13/h5H,1-4H3

InChIKey

DWLYVEYCCPEHLX-UHFFFAOYSA-N

Compound name

4-methoxy-2,3,6-trimethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 317
Patents: 248.02739 Da
Monoisotopic Mass: 3.0
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]+	249.03467	146.6
[M+Na]+	271.01661	158.5
[M-H]-	247.02011	152.0
[M+NH4]+	266.06121	166.5
[M+K]+	286.99055	154.5
[M+H-H2O]+	231.02465	142.8
[M+HCOO]-	293.02559	160.5
[M+CH3COO]-	307.04124	191.5
[M+Na-2H]-	269.00206	149.0
[M]+	248.02684	154.9
[M]-	248.02794	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe