CID 59591622

3,3-bis(bromomethyl)-2h,3h,4h-thieno[3,4-b][1,4]dioxepine

Structural Information

Molecular Formula
C9H10Br2O2S
SMILES
C1C(COC2=CSC=C2O1)(CBr)CBr
InChI
InChI=1S/C9H10Br2O2S/c10-3-9(4-11)5-12-7-1-14-2-8(7)13-6-9/h1-2H,3-6H2
InChIKey
JSDPDQPADLMIHM-UHFFFAOYSA-N
Compound name
3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

339.87683 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.88411 141.9
[M+Na]+ 362.86605 151.5
[M-H]- 338.86955 150.9
[M+NH4]+ 357.91065 160.8
[M+K]+ 378.83999 141.7
[M+H-H2O]+ 322.87409 151.7
[M+HCOO]- 384.87503 151.9
[M+CH3COO]- 398.89068 155.6
[M+Na-2H]- 360.85150 148.8
[M]+ 339.87628 174.2
[M]- 339.87738 174.2
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

patents stripe