CID 492460

Chembl328729

Structural Information

Molecular Formula
C14H12O5
SMILES
CC1=CC2=C(C(=C1)OC(=O)C)C(=O)C=C(C2=O)OC
InChI
InChI=1S/C14H12O5/c1-7-4-9-13(11(5-7)19-8(2)15)10(16)6-12(18-3)14(9)17/h4-6H,1-3H3
InChIKey
KMFBIVHIIIYIEC-UHFFFAOYSA-N
Compound name
(6-methoxy-3-methyl-5,8-dioxonaphthalen-1-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.06848 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07576 151.1
[M+Na]+ 283.05770 161.6
[M-H]- 259.06120 156.7
[M+NH4]+ 278.10230 169.8
[M+K]+ 299.03164 159.9
[M+H-H2O]+ 243.06574 145.2
[M+HCOO]- 305.06668 173.1
[M+CH3COO]- 319.08233 198.4
[M+Na-2H]- 281.04315 154.8
[M]+ 260.06793 156.7
[M]- 260.06903 156.7
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.