CID 108254

2-chloropropyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula

C₁₀H₁₃ClO₃S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)Cl

InChI

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

InChIKey

DTCLMCCJGBPJJJ-UHFFFAOYSA-N

Compound name

2-chloropropyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 248.02739 Da
Monoisotopic Mass: 2.5
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]+	249.034666	149.0
[M+Na]+	271.016608	158.0
[M-H]-	247.020114	153.3
[M+NH4]+	266.061213	167.9
[M+K]+	286.990548	154.3
[M+H-H2O]+	231.024650	144.5
[M+HCOO]-	293.025591	161.9
[M+CH3COO]-	307.041241	188.7
[M+Na-2H]-	269.002056	152.1
[M]+	248.02684142	155.5
[M]-	248.02793858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe