CID 137951890

2193065-01-7

Structural Information

Molecular Formula

C₉H₁₁BrO₂S

SMILES

CC1(COC2=CSC=C2OC1)CBr

InChI

InChI=1S/C9H11BrO2S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-3H,4-6H2,1H3

InChIKey

JAUXNDYCQQIFQX-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 261.9663 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]+	262.973576	141.6
[M+Na]+	284.955518	151.7
[M-H]-	260.959024	150.8
[M+NH4]+	280.000123	163.3
[M+K]+	300.929458	146.7
[M+H-H2O]+	244.963560	144.1
[M+HCOO]-	306.964501	155.2
[M+CH3COO]-	320.980151	156.4
[M+Na-2H]-	282.940966	148.4
[M]+	261.96575142	159.3
[M]-	261.96684858	159.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.