CID 55279902

69129-61-9

Structural Information

Molecular Formula

C₉H₁₁ClO₃S

SMILES

CC(C)OC1=CC(=CC=C1)S(=O)(=O)Cl

InChI

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

InChIKey

HMCKEZVRRQHYFC-UHFFFAOYSA-N

Compound name

3-propan-2-yloxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 234.01175 Da
Monoisotopic Mass: 2.4
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	144.4
[M+Na]+	257.000968	153.9
[M-H]-	233.004474	148.9
[M+NH4]+	252.045573	163.9
[M+K]+	272.974908	150.4
[M+H-H2O]+	217.009010	140.1
[M+HCOO]-	279.009951	157.7
[M+CH3COO]-	293.025601	185.7
[M+Na-2H]-	254.986416	148.0
[M]+	234.01120142	150.6
[M]-	234.01229858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe