CID 12441430

Isopropyl benzenesulfonate

Structural Information

Molecular Formula

C₉H₁₂O₃S

SMILES

CC(C)OS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H12O3S/c1-8(2)12-13(10,11)9-6-4-3-5-7-9/h3-8H,1-2H3

InChIKey

YQZZXXKFKTWDPY-UHFFFAOYSA-N

Compound name

propan-2-yl benzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 520
Patents: 200.05072 Da
Monoisotopic Mass: 2.0
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]+	201.05800	140.2
[M+Na]+	223.03994	148.2
[M-H]-	199.04344	144.3
[M+NH4]+	218.08454	159.9
[M+K]+	239.01388	146.5
[M+H-H2O]+	183.04798	134.7
[M+HCOO]-	245.04892	158.0
[M+CH3COO]-	259.06457	180.7
[M+Na-2H]-	221.02539	144.7
[M]+	200.05017	144.1
[M]-	200.05127	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe