CID 3072490

142689-08-5

Structural Information

Molecular Formula
C12H13BrO5
SMILES
CC1C(OCC2=C1C(=C(C(=C2O)C(=O)O)O)Br)C
InChI
InChI=1S/C12H13BrO5/c1-4-5(2)18-3-6-7(4)9(13)11(15)8(10(6)14)12(16)17/h4-5,14-15H,3H2,1-2H3,(H,16,17)
InChIKey
VNFUSBUNIJELSC-UHFFFAOYSA-N
Compound name
5-bromo-6,8-dihydroxy-3,4-dimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.99463 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.00191 159.4
[M+Na]+ 338.98385 161.7
[M+NH4]+ 334.02845 162.3
[M+K]+ 354.95779 164.1
[M-H]- 314.98735 159.1
[M+Na-2H]- 336.96930 158.0
[M]+ 315.99408 158.3
[M]- 315.99518 158.3
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.