CID 179597

Nsc649414

Structural Information

Molecular Formula
C15H16O7
SMILES
CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1OCO3)O)O
InChI
InChI=1S/C15H16O7/c1-15(2,18)11(16)6-19-13-8-3-4-12(17)22-9(8)5-10-14(13)21-7-20-10/h3-5,11,16,18H,6-7H2,1-2H3
InChIKey
RDPGEFVUMRTSBB-UHFFFAOYSA-N
Compound name
9-(2,3-dihydroxy-3-methylbutoxy)-[1,3]dioxolo[4,5-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

308.0896 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09688 164.9
[M+Na]+ 331.07882 173.0
[M-H]- 307.08232 170.2
[M+NH4]+ 326.12342 178.3
[M+K]+ 347.05276 174.5
[M+H-H2O]+ 291.08686 160.3
[M+HCOO]- 353.08780 179.4
[M+CH3COO]- 367.10345 200.1
[M+Na-2H]- 329.06427 172.5
[M]+ 308.08905 171.6
[M]- 308.09015 171.6
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