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]+ 271.03678 152.2
[M+Na]+ 293.01872 163.1
[M-H]- 269.02222 155.9
[M+NH4]+ 288.06332 168.9
[M+K]+ 308.99266 160.1
[M+H-H2O]+ 253.02676 148.4
[M+HCOO]- 315.02770 164.7
[M+CH3COO]- 329.04335 194.8
[M+Na-2H]- 291.00417 154.8
[M]+ 270.02895 156.0
[M]- 270.03005 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.