CID 69434

632-02-0

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃S

SMILES

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

InChI

InChI=1S/C10H13ClO3S/c1-9-3-5-10(6-4-9)15(12,13)14-8-2-7-11/h3-6H,2,7-8H2,1H3

InChIKey

NQCQVNHLNXCSPY-UHFFFAOYSA-N

Compound name

3-chloropropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 130
Patents: 248.02739 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]+	249.03467	152.5
[M+Na]+	271.01661	165.1
[M+NH4]+	266.06121	160.6
[M+K]+	286.99055	156.6
[M-H]-	247.02011	153.4
[M+Na-2H]-	269.00206	158.1
[M]+	248.02684	155.3
[M]-	248.02794	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe