CID 487115

Chembl95710

Structural Information

Molecular Formula
C13H9ClO4
SMILES
COC(=O)CC1=C(C(=O)C2=CC=CC=C2C1=O)Cl
InChI
InChI=1S/C13H9ClO4/c1-18-10(15)6-9-11(14)13(17)8-5-3-2-4-7(8)12(9)16/h2-5H,6H2,1H3
InChIKey
MZZTXVIVEOMKMT-UHFFFAOYSA-N
Compound name
methyl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.01895 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02623 150.6
[M+Na]+ 287.00817 161.6
[M-H]- 263.01167 155.9
[M+NH4]+ 282.05277 169.8
[M+K]+ 302.98211 157.5
[M+H-H2O]+ 247.01621 145.7
[M+HCOO]- 309.01715 168.2
[M+CH3COO]- 323.03280 195.6
[M+Na-2H]- 284.99362 154.9
[M]+ 264.01840 156.1
[M]- 264.01950 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.