CID 18507796

7-bromo-3,4-dihydro-1h-2-benzopyran-1,3-dione

Structural Information

Molecular Formula
C9H5BrO3
SMILES
C1C2=C(C=C(C=C2)Br)C(=O)OC1=O
InChI
InChI=1S/C9H5BrO3/c10-6-2-1-5-3-8(11)13-9(12)7(5)4-6/h1-2,4H,3H2
InChIKey
WANGWCBXVJULNK-UHFFFAOYSA-N
Compound name
7-bromo-4H-isochromene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

239.94221 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.949486 138.6
[M+Na]+ 262.931428 151.4
[M-H]- 238.934934 146.8
[M+NH4]+ 257.976033 159.9
[M+K]+ 278.905368 142.1
[M+H-H2O]+ 222.939470 139.3
[M+HCOO]- 284.940411 157.9
[M+CH3COO]- 298.956061 187.6
[M+Na-2H]- 260.916876 147.8
[M]+ 239.94166142 157.8
[M]- 239.94275858 157.8
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