CID 92133432

1853176-79-0

Structural Information

Molecular Formula
C9H7BrO3
SMILES
C1COC2=C(O1)C=CC(=C2Br)C=O
InChI
InChI=1S/C9H7BrO3/c10-8-6(5-11)1-2-7-9(8)13-4-3-12-7/h1-2,5H,3-4H2
InChIKey
SNRCZGNEJYEAHQ-UHFFFAOYSA-N
Compound name
5-bromo-2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

241.95786 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.96514 142.0
[M+Na]+ 264.94708 153.7
[M-H]- 240.95058 150.4
[M+NH4]+ 259.99168 161.7
[M+K]+ 280.92102 145.9
[M+H-H2O]+ 224.95512 142.4
[M+HCOO]- 286.95606 160.2
[M+CH3COO]- 300.97171 187.4
[M+Na-2H]- 262.93253 152.3
[M]+ 241.95731 162.0
[M]- 241.95841 162.0
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