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]+ 279.122696 161.0
[M+Na]+ 301.104638 169.2
[M-H]- 277.108144 164.1
[M+NH4]+ 296.149243 175.9
[M+K]+ 317.078578 167.9
[M+H-H2O]+ 261.112680 155.2
[M+HCOO]- 323.113621 178.1
[M+CH3COO]- 337.129271 196.5
[M+Na-2H]- 299.090086 167.1
[M]+ 278.11487142 165.5
[M]- 278.11596858 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

literature stripe

Patent stripe

patents stripe