CID 3776048

4-(butan-2-yl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₁₀H₁₃ClO₂S

SMILES

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

InChI

InChI=1S/C10H13ClO2S/c1-3-8(2)9-4-6-10(7-5-9)14(11,12)13/h4-8H,3H2,1-2H3

InChIKey

WJWCEGFXTKWVPH-UHFFFAOYSA-N

Compound name

4-butan-2-ylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
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	145.7
[M+Na]+	255.02171	154.9
[M-H]-	231.02521	150.0
[M+NH4]+	250.06631	165.3
[M+K]+	270.99565	150.6
[M+H-H2O]+	215.02975	141.4
[M+HCOO]-	277.03069	158.4
[M+CH3COO]-	291.04634	186.6
[M+Na-2H]-	253.00716	148.6
[M]+	232.03194	150.8
[M]-	232.03304	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe