CID 54702961

4,6-dihydro-5-bromo-3,4-dimethyl-8-hydroxy-6-oxo-3h-2-benzopyran-7-carboxylic acid

Structural Information

Molecular Formula
C12H11BrO5
SMILES
CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)Br)C
InChI
InChI=1S/C12H11BrO5/c1-4-5(2)18-3-6-7(4)9(13)11(15)8(10(6)14)12(16)17/h3-5,15H,1-2H3,(H,16,17)
InChIKey
HESJSNHGMYKYJC-UHFFFAOYSA-N
Compound name
5-bromo-6-hydroxy-3,4-dimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.979 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.98628 158.4
[M+Na]+ 336.96822 170.5
[M-H]- 312.97172 164.2
[M+NH4]+ 332.01282 175.7
[M+K]+ 352.94216 160.6
[M+H-H2O]+ 296.97626 158.5
[M+HCOO]- 358.97720 172.7
[M+CH3COO]- 372.99285 200.3
[M+Na-2H]- 334.95367 161.9
[M]+ 313.97845 178.0
[M]- 313.97955 178.0
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

No patent data available for this compound.