CID 24853615

857419-46-6

Structural Information

Molecular Formula

C₇H₇ClO₂S

SMILES

C1C(OC2=CSC=C2O1)CCl

InChI

InChI=1S/C7H7ClO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2

InChIKey

UOXHKOVMJCKBOG-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 45
Patents: 189.98553 Da
Monoisotopic Mass: 2.0
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]+	190.99281	134.1
[M+Na]+	212.97475	144.0
[M-H]-	188.97825	140.3
[M+NH4]+	208.01935	155.8
[M+K]+	228.94869	143.0
[M+H-H2O]+	172.98279	131.0
[M+HCOO]-	234.98373	146.4
[M+CH3COO]-	248.99938	148.6
[M+Na-2H]-	210.96020	139.5
[M]+	189.98498	138.7
[M]-	189.98608	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe