CID 5319502

4-methylesculetin

Structural Information

Molecular Formula
C10H8O4
SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)O)O
InChI
InChI=1S/C10H8O4/c1-5-2-10(13)14-9-4-8(12)7(11)3-6(5)9/h2-4,11-12H,1H3
InChIKey
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
Compound name
6,7-dihydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

27
References

1764
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 135.2
[M+Na]+ 215.03147 150.0
[M+NH4]+ 210.07607 143.3
[M+K]+ 231.00541 144.8
[M-H]- 191.03497 138.1
[M+Na-2H]- 213.01692 140.8
[M]+ 192.04170 138.1
[M]- 192.04280 138.1
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