CID 64179623

881407-20-1

Structural Information

Molecular Formula

C₉H₁₁ClO₃S

SMILES

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

InChI

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

InChIKey

FVSVJFRJXMWFJM-UHFFFAOYSA-N

Compound name

2-phenylmethoxyethanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 234.01175 Da
Monoisotopic Mass: 1.7
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]+	235.019026	145.9
[M+Na]+	257.000968	154.9
[M-H]-	233.004474	149.9
[M+NH4]+	252.045573	165.1
[M+K]+	272.974908	150.8
[M+H-H2O]+	217.009010	141.2
[M+HCOO]-	279.009951	160.2
[M+CH3COO]-	293.025601	183.7
[M+Na-2H]-	254.986416	151.1
[M]+	234.01120142	152.2
[M]-	234.01229858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe