CID 12464549

69464-40-0

Structural Information

Molecular Formula
C9H9BrO2
SMILES
CC1=CC2=C(C=C1Br)OCCO2
InChI
InChI=1S/C9H9BrO2/c1-6-4-8-9(5-7(6)10)12-3-2-11-8/h4-5H,2-3H2,1H3
InChIKey
JHQYYPDDQZACBK-UHFFFAOYSA-N
Compound name
6-bromo-7-methyl-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

227.97859 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.985866 141.0
[M+Na]+ 250.967808 152.6
[M-H]- 226.971314 149.4
[M+NH4]+ 246.012413 161.5
[M+K]+ 266.941748 144.8
[M+H-H2O]+ 210.975850 141.6
[M+HCOO]- 272.976791 158.8
[M+CH3COO]- 286.992441 156.6
[M+Na-2H]- 248.953256 151.2
[M]+ 227.97804142 160.3
[M]- 227.97913858 160.3
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

patents stripe