CID 62937989

3-phenoxypropane-1-sulfonyl chloride

Structural Information

Molecular Formula

C₉H₁₁ClO₃S

SMILES

C1=CC=C(C=C1)OCCCS(=O)(=O)Cl

InChI

InChI=1S/C9H11ClO3S/c10-14(11,12)8-4-7-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

KQQXONXRBRPWRN-UHFFFAOYSA-N

Compound name

3-phenoxypropane-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 234.01175 Da
Monoisotopic Mass: 2.4
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]+	235.01903	148.1
[M+Na]+	257.00097	160.5
[M+NH4]+	252.04557	156.3
[M+K]+	272.97491	152.1
[M-H]-	233.00447	149.0
[M+Na-2H]-	254.98642	154.2
[M]+	234.01120	150.9
[M]-	234.01230	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe