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 161.3
[M+Na]+ 338.98385 172.7
[M-H]- 314.98735 165.7
[M+NH4]+ 334.02845 178.0
[M+K]+ 354.95779 162.5
[M+H-H2O]+ 298.99189 161.5
[M+HCOO]- 360.99283 174.0
[M+CH3COO]- 375.00848 199.0
[M+Na-2H]- 336.96930 164.2
[M]+ 315.99408 179.9
[M]- 315.99518 179.9
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.