CID 16451540

890646-68-1

Structural Information

Molecular Formula
C10H7BrO4
SMILES
C1C(OC(=O)C2=C1C=CC(=C2)Br)C(=O)O
InChI
InChI=1S/C10H7BrO4/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-2,4,8H,3H2,(H,12,13)
InChIKey
FXGQGTHAFDDSSM-UHFFFAOYSA-N
Compound name
7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.95276 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.96004 147.3
[M+Na]+ 292.94198 158.6
[M-H]- 268.94548 153.9
[M+NH4]+ 287.98658 166.5
[M+K]+ 308.91592 149.2
[M+H-H2O]+ 252.95002 147.6
[M+HCOO]- 314.95096 163.9
[M+CH3COO]- 328.96661 191.0
[M+Na-2H]- 290.92743 154.2
[M]+ 269.95221 165.7
[M]- 269.95331 165.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.