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 141.6
[M+Na]+ 284.95552 151.7
[M-H]- 260.95902 150.8
[M+NH4]+ 280.00012 163.3
[M+K]+ 300.92946 146.7
[M+H-H2O]+ 244.96356 144.1
[M+HCOO]- 306.96450 155.2
[M+CH3COO]- 320.98015 156.4
[M+Na-2H]- 282.94097 148.4
[M]+ 261.96575 159.3
[M]- 261.96685 159.3
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.