CID 3072484

142689-02-9

Structural Information

Molecular Formula
C12H13ClO5
SMILES
CC1C(OCC2=C1C(=C(C(=C2O)C(=O)O)O)Cl)C
InChI
InChI=1S/C12H13ClO5/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
AEFAWMKRLJJSOV-UHFFFAOYSA-N
Compound name
5-chloro-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

272.04517 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.05245 154.4
[M+Na]+ 295.03439 164.6
[M-H]- 271.03789 156.6
[M+NH4]+ 290.07899 170.4
[M+K]+ 311.00833 161.3
[M+H-H2O]+ 255.04243 150.7
[M+HCOO]- 317.04337 165.1
[M+CH3COO]- 331.05902 193.3
[M+Na-2H]- 293.01984 156.4
[M]+ 272.04462 157.0
[M]- 272.04572 157.0
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.