CID 4390946

1,2-bis(1,3-benzodioxol-5-yl)-1,2-ethanediol

Structural Information

Molecular Formula
C16H14O6
SMILES
C1OC2=C(O1)C=C(C=C2)C(C(C3=CC4=C(C=C3)OCO4)O)O
InChI
InChI=1S/C16H14O6/c17-15(9-1-3-11-13(5-9)21-7-19-11)16(18)10-2-4-12-14(6-10)22-8-20-12/h1-6,15-18H,7-8H2
InChIKey
ZRPMNODCXDTMNY-UHFFFAOYSA-N
Compound name
1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

302.07904 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 164.1
[M+Na]+ 325.06826 170.5
[M-H]- 301.07176 172.8
[M+NH4]+ 320.11286 177.4
[M+K]+ 341.04220 172.3
[M+H-H2O]+ 285.07630 160.4
[M+HCOO]- 347.07724 178.2
[M+CH3COO]- 361.09289 175.7
[M+Na-2H]- 323.05371 167.9
[M]+ 302.07849 167.4
[M]- 302.07959 167.4
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

patents stripe