CID 22967

3-carbomethoxy-6-carboxycoumarin

Structural Information

Molecular Formula
C12H8O6
SMILES
COC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O
InChI
InChI=1S/C12H8O6/c1-17-11(15)8-5-7-4-6(10(13)14)2-3-9(7)18-12(8)16/h2-5H,1H3,(H,13,14)
InChIKey
WKAYHNJDYGQYCQ-UHFFFAOYSA-N
Compound name
3-methoxycarbonyl-2-oxochromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.03209 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.03937 146.2
[M+Na]+ 271.02131 156.0
[M-H]- 247.02481 151.2
[M+NH4]+ 266.06591 162.7
[M+K]+ 286.99525 155.7
[M+H-H2O]+ 231.02935 140.1
[M+HCOO]- 293.03029 167.1
[M+CH3COO]- 307.04594 190.5
[M+Na-2H]- 269.00676 152.4
[M]+ 248.03154 151.3
[M]- 248.03264 151.3
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.