CID 4961881

121042-48-6

Structural Information

Molecular Formula

C₁₁H₁₅ClO₂S

SMILES

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

InChI

InChI=1S/C11H15ClO2S/c1-9(2)3-4-10-5-7-11(8-6-10)15(12,13)14/h5-9H,3-4H2,1-2H3

InChIKey

TZWTVBUSXZKFLW-UHFFFAOYSA-N

Compound name

4-(3-methylbutyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 246.04813 Da
Monoisotopic Mass: 3.9
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]+	247.055406	150.2
[M+Na]+	269.037348	159.1
[M-H]-	245.040854	154.4
[M+NH4]+	264.081953	169.4
[M+K]+	285.011288	154.5
[M+H-H2O]+	229.045390	145.7
[M+HCOO]-	291.046331	162.6
[M+CH3COO]-	305.061981	189.6
[M+Na-2H]-	267.022796	152.7
[M]+	246.04758142	155.7
[M]-	246.04867858	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe