CID 15840415

85392-02-5

Structural Information

Molecular Formula

C₁₂H₁₄O₂S

SMILES

C1CC2=C(C(=CC=C2)OCC3CO3)SC1

InChI

InChI=1S/C12H14O2S/c1-3-9-4-2-6-15-12(9)11(5-1)14-8-10-7-13-10/h1,3,5,10H,2,4,6-8H2

InChIKey

FFNGJGCZNRBBER-UHFFFAOYSA-N

Compound name

2-(3,4-dihydro-2H-thiochromen-8-yloxymethyl)oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 222.07146 Da
Monoisotopic Mass: 2.5
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]+	223.078736	141.8
[M+Na]+	245.060678	150.3
[M-H]-	221.064184	150.3
[M+NH4]+	240.105283	155.6
[M+K]+	261.034618	148.7
[M+H-H2O]+	205.068720	135.0
[M+HCOO]-	267.069661	157.6
[M+CH3COO]-	281.085311	154.4
[M+Na-2H]-	243.046126	147.7
[M]+	222.07091142	145.8
[M]-	222.07200858	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe