CID 84181

14063-83-3

Structural Information

Molecular Formula

C₁₀H₇ClOS

SMILES

C1C(=C(C2=CC=CC=C2S1)Cl)C=O

InChI

InChI=1S/C10H7ClOS/c11-10-7(5-12)6-13-9-4-2-1-3-8(9)10/h1-5H,6H2

InChIKey

DADSQEKJVIEJHZ-UHFFFAOYSA-N

Compound name

4-chloro-2H-thiochromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 209.99062 Da
Monoisotopic Mass: 2.3
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]+	210.997896	137.6
[M+Na]+	232.979838	148.1
[M-H]-	208.983344	142.7
[M+NH4]+	228.024443	159.4
[M+K]+	248.953778	142.9
[M+H-H2O]+	192.987880	133.4
[M+HCOO]-	254.988821	151.1
[M+CH3COO]-	269.004471	151.6
[M+Na-2H]-	230.965286	142.9
[M]+	209.99007142	141.1
[M]-	209.99116858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe