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

literature stripe

Patent stripe

patents stripe