CID 605103

6-(2,3-dihydroxy-3-methylbutyl)-7-methoxycoumarin

Structural Information

Molecular Formula
C15H18O5
SMILES
CC(C)(C(CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O
InChI
InChI=1S/C15H18O5/c1-15(2,18)13(16)7-10-6-9-4-5-14(17)20-12(9)8-11(10)19-3/h4-6,8,13,16,18H,7H2,1-3H3
InChIKey
BNLKKFPQJANWMM-UHFFFAOYSA-N
Compound name
6-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

278.11542 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 161.0
[M+Na]+ 301.10464 169.2
[M-H]- 277.10814 164.1
[M+NH4]+ 296.14924 175.9
[M+K]+ 317.07858 167.9
[M+H-H2O]+ 261.11268 155.2
[M+HCOO]- 323.11362 178.1
[M+CH3COO]- 337.12927 196.5
[M+Na-2H]- 299.09009 167.1
[M]+ 278.11487 165.5
[M]- 278.11597 165.5
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.