CID 6482974

5,7,8-trimethoxycoumarin

Structural Information

Molecular Formula
C12H12O5
SMILES
COC1=CC(=C(C2=C1C=CC(=O)O2)OC)OC
InChI
InChI=1S/C12H12O5/c1-14-8-6-9(15-2)12(16-3)11-7(8)4-5-10(13)17-11/h4-6H,1-3H3
InChIKey
MSFXSDYNQKVMTJ-UHFFFAOYSA-N
Compound name
5,7,8-trimethoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

236.06847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 145.2
[M+Na]+ 259.05769 156.5
[M-H]- 235.06119 151.7
[M+NH4]+ 254.10229 163.6
[M+K]+ 275.03163 156.5
[M+H-H2O]+ 219.06573 138.9
[M+HCOO]- 281.06667 169.0
[M+CH3COO]- 295.08232 192.2
[M+Na-2H]- 257.04314 153.4
[M]+ 236.06792 153.8
[M]- 236.06902 153.8
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.