CID 3366892

39689-04-8

Structural Information

Molecular Formula

C₁₁H₇ClO₂S

SMILES

C1=CC(=CC=C1SC2=CC=C(O2)C=O)Cl

InChI

InChI=1S/C11H7ClO2S/c12-8-1-4-10(5-2-8)15-11-6-3-9(7-13)14-11/h1-7H

InChIKey

HVUPEZXYRPDLNI-UHFFFAOYSA-N

Compound name

5-(4-chlorophenyl)sulfanylfuran-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 237.98553 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]+	238.992806	148.1
[M+Na]+	260.974748	159.5
[M-H]-	236.978254	156.7
[M+NH4]+	256.019353	168.2
[M+K]+	276.948688	155.4
[M+H-H2O]+	220.982790	143.4
[M+HCOO]-	282.983731	164.5
[M+CH3COO]-	296.999381	162.7
[M+Na-2H]-	258.960196	150.9
[M]+	237.98498142	154.7
[M]-	237.98607858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe