CID 12239196

4-propoxybenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₉H₁₁ClO₃S

SMILES

CCCOC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C9H11ClO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3

InChIKey

LHYZGURMLPSRFU-UHFFFAOYSA-N

Compound name

4-propoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 234.01175 Da
Monoisotopic Mass: 3.2
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]+	235.019026	145.1
[M+Na]+	257.000968	154.9
[M-H]-	233.004474	149.5
[M+NH4]+	252.045573	164.7
[M+K]+	272.974908	150.9
[M+H-H2O]+	217.009010	140.7
[M+HCOO]-	279.009951	159.4
[M+CH3COO]-	293.025601	184.9
[M+Na-2H]-	254.986416	149.7
[M]+	234.01120142	151.9
[M]-	234.01229858	151.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe