CID 242409

3-chloropropyl p-tolyl sulfone

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂S

SMILES

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

InChI

InChI=1S/C10H13ClO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h3-6H,2,7-8H2,1H3

InChIKey

BCAIESQCUZLERY-UHFFFAOYSA-N

Compound name

1-(3-chloropropylsulfonyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 232.03249 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]+	233.03977	146.4
[M+Na]+	255.02171	156.0
[M-H]-	231.02521	150.7
[M+NH4]+	250.06631	166.2
[M+K]+	270.99565	151.2
[M+H-H2O]+	215.02975	142.0
[M+HCOO]-	277.03069	160.1
[M+CH3COO]-	291.04634	185.8
[M+Na-2H]-	253.00716	150.3
[M]+	232.03194	152.1
[M]-	232.03304	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe