CID 43143680

9-bromo-3,4-dihydro-2h-1,5-benzodioxepine-7-carbaldehyde

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1COC2=C(C(=CC(=C2)C=O)Br)OC1
InChI
InChI=1S/C10H9BrO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-6H,1-3H2
InChIKey
JSTNBWSNINMCAN-UHFFFAOYSA-N
Compound name
6-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.97351 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 142.0
[M+Na]+ 278.962728 151.5
[M-H]- 254.966234 151.0
[M+NH4]+ 274.007333 160.0
[M+K]+ 294.936668 147.7
[M+H-H2O]+ 238.970770 143.3
[M+HCOO]- 300.971711 159.4
[M+CH3COO]- 314.987361 191.6
[M+Na-2H]- 276.948176 151.4
[M]+ 255.97296142 158.2
[M]- 255.97405858 158.2
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

No patent data available for this compound.