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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97358 138.6
[M+Na]+ 284.95552 139.9
[M+NH4]+ 280.00012 145.1
[M+K]+ 300.92946 140.2
[M-H]- 260.95902 141.2
[M+Na-2H]- 282.94097 141.3
[M]+ 261.96575 139.1
[M]- 261.96685 139.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.