CID 3794965

58076-33-8

Structural Information

Molecular Formula

C₁₁H₁₅ClO₃S

SMILES

CCCCCOC1=CC=C(C=C1)S(=O)(=O)Cl

InChI

InChI=1S/C11H15ClO3S/c1-2-3-4-9-15-10-5-7-11(8-6-10)16(12,13)14/h5-8H,2-4,9H2,1H3

InChIKey

WPNBAZJJEQNSOH-UHFFFAOYSA-N

Compound name

4-pentoxybenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 262.04303 Da
Monoisotopic Mass: 3.8
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]+	263.05031	154.2
[M+Na]+	285.03225	163.2
[M-H]-	261.03575	158.2
[M+NH4]+	280.07685	172.6
[M+K]+	301.00619	158.7
[M+H-H2O]+	245.04029	149.3
[M+HCOO]-	307.04123	167.9
[M+CH3COO]-	321.05688	190.8
[M+Na-2H]-	283.01770	157.8
[M]+	262.04248	161.7
[M]-	262.04358	161.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe