CID 97786

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

Structural Information

Molecular Formula
C16H12O6
SMILES
C1OC2=C(O1)C=C(C=C2)C(C(=O)C3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C16H12O6/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/h1-6,15,17H,7-8H2
InChIKey
BNSRFLSWNIACBZ-UHFFFAOYSA-N
Compound name
1,2-bis(1,3-benzodioxol-5-yl)-2-hydroxyethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

300.0634 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 163.3
[M+Na]+ 323.05262 170.5
[M-H]- 299.05612 173.3
[M+NH4]+ 318.09722 177.2
[M+K]+ 339.02656 172.5
[M+H-H2O]+ 283.06066 159.5
[M+HCOO]- 345.06160 179.1
[M+CH3COO]- 359.07725 175.6
[M+Na-2H]- 321.03807 167.4
[M]+ 300.06285 167.6
[M]- 300.06395 167.6
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