CID 55280892

3,4-diethylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂S

SMILES

CCC1=C(C=C(C=C1)S(=O)(=O)Cl)CC

InChI

InChI=1S/C10H13ClO2S/c1-3-8-5-6-10(14(11,12)13)7-9(8)4-2/h5-7H,3-4H2,1-2H3

InChIKey

POFJTJWGZDPGGE-UHFFFAOYSA-N

Compound name

3,4-diethylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 232.03249 Da
Monoisotopic Mass: 3.5
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	149.7
[M+Na]+	255.02171	163.2
[M+NH4]+	250.06631	158.4
[M+K]+	270.99565	154.3
[M-H]-	231.02521	151.2
[M+Na-2H]-	253.00716	155.5
[M]+	232.03194	152.9
[M]-	232.03304	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe