CID 93040

3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin

Structural Information

Molecular Formula
C11H12O4
SMILES
CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
InChI
InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3
InChIKey
AIFNAMVERSBWPS-UHFFFAOYSA-N
Compound name
8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

13
References

67
Patents

208.07356 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08084 140.6
[M+Na]+ 231.06278 150.0
[M-H]- 207.06628 145.2
[M+NH4]+ 226.10738 159.3
[M+K]+ 247.03672 149.1
[M+H-H2O]+ 191.07082 135.2
[M+HCOO]- 253.07176 160.1
[M+CH3COO]- 267.08741 185.2
[M+Na-2H]- 229.04823 146.9
[M]+ 208.07301 142.7
[M]- 208.07411 142.7
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