CID 6917586

Tephrone

Structural Information

Molecular Formula
C18H16O6
SMILES
COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)O
InChI
InChI=1S/C18H16O6/c1-21-12-8-14(20)18(17(9-12)22-2)13(19)5-3-11-4-6-15-16(7-11)24-10-23-15/h3-9,20H,10H2,1-2H3/b5-3+
InChIKey
HAIRUBAWLBUWML-HWKANZROSA-N
Compound name
(E)-3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

10
Patents

328.0947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 173.5
[M+Na]+ 351.08392 181.8
[M-H]- 327.08742 181.7
[M+NH4]+ 346.12852 187.1
[M+K]+ 367.05786 180.9
[M+H-H2O]+ 311.09196 166.9
[M+HCOO]- 373.09290 192.8
[M+CH3COO]- 387.10855 206.0
[M+Na-2H]- 349.06937 176.4
[M]+ 328.09415 179.7
[M]- 328.09525 179.7
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