CID 6639

80-41-1

Structural Information

Molecular Formula

C₉H₁₁ClO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCl

InChI

InChI=1S/C9H11ClO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7H2,1H3

InChIKey

ZXNMIUJDTOMBPV-UHFFFAOYSA-N

Compound name

2-chloroethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 763
Patents: 234.01175 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]+	235.01903	148.1
[M+Na]+	257.00097	160.9
[M+NH4]+	252.04557	156.3
[M+K]+	272.97491	152.6
[M-H]-	233.00447	149.1
[M+Na-2H]-	254.98642	154.0
[M]+	234.01120	151.0
[M]-	234.01230	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe