CID 14574349

71530-58-0

Structural Information

Molecular Formula

C₉H₁₁ClO₂S

SMILES

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

InChI

InChI=1S/C9H11ClO2S/c1-7(2)8-4-3-5-9(6-8)13(10,11)12/h3-7H,1-2H3

InChIKey

ZFVRVVPYKFLHAE-UHFFFAOYSA-N

Compound name

3-propan-2-ylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 218.01683 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]+	219.024106	141.1
[M+Na]+	241.006048	150.7
[M-H]-	217.009554	145.6
[M+NH4]+	236.050653	161.3
[M+K]+	256.979988	146.7
[M+H-H2O]+	201.014090	137.0
[M+HCOO]-	263.015031	154.1
[M+CH3COO]-	277.030681	183.7
[M+Na-2H]-	238.991496	144.5
[M]+	218.01628142	145.8
[M]-	218.01737858	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe