CID 5280460

Scopoletin

Structural Information

Molecular Formula
C10H8O4
SMILES
COC1=C(C=C2C(=C1)C=CC(=O)O2)O
InChI
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
InChIKey
RODXRVNMMDRFIK-UHFFFAOYSA-N
Compound name
7-hydroxy-6-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

789
References

5935
Patents

192.04225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.04953 133.6
[M+Na]+ 215.03147 144.7
[M-H]- 191.03497 138.8
[M+NH4]+ 210.07607 152.9
[M+K]+ 231.00541 143.6
[M+H-H2O]+ 175.03951 128.1
[M+HCOO]- 237.04045 156.5
[M+CH3COO]- 251.05610 180.2
[M+Na-2H]- 213.01692 143.1
[M]+ 192.04170 137.8
[M]- 192.04280 137.8
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.