CID 2734882

4-isopropylbenzenesulfonyl chloride

Structural Information

Molecular Formula

C₉H₁₁ClO₂S

SMILES

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

InChI

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

InChIKey

CETRNHJIXGITKR-UHFFFAOYSA-N

Compound name

4-propan-2-ylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1068
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]+	219.02411	145.1
[M+Na]+	241.00605	158.0
[M+NH4]+	236.05065	153.8
[M+K]+	256.97999	150.0
[M-H]-	217.00955	146.4
[M+Na-2H]-	238.99150	151.1
[M]+	218.01628	148.1
[M]-	218.01738	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe