CID 499474

Nsc679752

Structural Information

Molecular Formula
C16H14O8
SMILES
CC1=C(C(=C(C2=C1OCO2)C3=C(C(=C(C4=C3OCO4)C)O)O)O)O
InChI
InChI=1S/C16H14O8/c1-5-9(17)11(19)7(15-13(5)21-3-23-15)8-12(20)10(18)6(2)14-16(8)24-4-22-14/h17-20H,3-4H2,1-2H3
InChIKey
NMYNAVYLIGSMFK-UHFFFAOYSA-N
Compound name
4-(5,6-dihydroxy-7-methyl-1,3-benzodioxol-4-yl)-7-methyl-1,3-benzodioxole-5,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.06888 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 172.6
[M+Na]+ 357.05810 183.4
[M-H]- 333.06160 180.9
[M+NH4]+ 352.10270 184.9
[M+K]+ 373.03204 184.1
[M+H-H2O]+ 317.06614 170.0
[M+HCOO]- 379.06708 185.7
[M+CH3COO]- 393.08273 184.7
[M+Na-2H]- 355.04355 174.6
[M]+ 334.06833 179.3
[M]- 334.06943 179.3
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.