CID 7022388

34042-95-0

Structural Information

Molecular Formula

C₉H₁₃BrO₂S

SMILES

CCOC(C1=C(C=CS1)Br)OCC

InChI

InChI=1S/C9H13BrO2S/c1-3-11-9(12-4-2)8-7(10)5-6-13-8/h5-6,9H,3-4H2,1-2H3

InChIKey

QNTDBERHEOAJAA-UHFFFAOYSA-N

Compound name

3-bromo-2-(diethoxymethyl)thiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 263.98196 Da
Monoisotopic Mass: 2.7
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]+	264.98924	146.6
[M+Na]+	286.97118	158.6
[M-H]-	262.97468	153.3
[M+NH4]+	282.01578	169.6
[M+K]+	302.94512	148.2
[M+H-H2O]+	246.97922	147.0
[M+HCOO]-	308.98016	164.0
[M+CH3COO]-	322.99581	191.2
[M+Na-2H]-	284.95663	149.1
[M]+	263.98141	170.4
[M]-	263.98251	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe