CID 54702962

144833-96-5

Structural Information

Molecular Formula
C12H11ClO5
SMILES
CC1C(OC=C2C1=C(C(=C(C2=O)C(=O)O)O)Cl)C
InChI
InChI=1S/C12H11ClO5/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
ZHTDNPFHLYGLRI-UHFFFAOYSA-N
Compound name
5-chloro-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

270.0295 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.036776 152.2
[M+Na]+ 293.018718 163.1
[M-H]- 269.022224 155.9
[M+NH4]+ 288.063323 168.9
[M+K]+ 308.992658 160.1
[M+H-H2O]+ 253.026760 148.4
[M+HCOO]- 315.027701 164.7
[M+CH3COO]- 329.043351 194.8
[M+Na-2H]- 291.004166 154.8
[M]+ 270.02895142 156.0
[M]- 270.03004858 156.0
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.