CID 144625

73948-18-2

Structural Information

Molecular Formula

C₁₁H₁₅ClO₂S

SMILES

CCCCCC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C11H15ClO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3

InChIKey

XDWXZRVWJHEWMT-UHFFFAOYSA-N

Compound name

4-pentylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 205
Patents: 246.04813 Da
Monoisotopic Mass: 4.4
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	151.0
[M+Na]+	269.037348	160.1
[M-H]-	245.040854	155.0
[M+NH4]+	264.081953	170.1
[M+K]+	285.011288	155.1
[M+H-H2O]+	229.045390	146.3
[M+HCOO]-	291.046331	164.4
[M+CH3COO]-	305.061981	188.8
[M+Na-2H]-	267.022796	154.4
[M]+	246.04758142	157.0
[M]-	246.04867858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe