CID 6446428

D 625

Structural Information

Molecular Formula
C18H17BrO5
SMILES
COC1=CC(=C(C=C1)OC)C(/C=C/C2=CC3=C(C=C2Br)OCO3)O
InChI
InChI=1S/C18H17BrO5/c1-21-12-4-6-16(22-2)13(8-12)15(20)5-3-11-7-17-18(9-14(11)19)24-10-23-17/h3-9,15,20H,10H2,1-2H3/b5-3+
InChIKey
CIJMACSTFFCMJN-HWKANZROSA-N
Compound name
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.02594 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.03322 187.3
[M+Na]+ 415.01516 197.6
[M-H]- 391.01866 197.3
[M+NH4]+ 410.05976 202.1
[M+K]+ 430.98910 188.8
[M+H-H2O]+ 375.02320 186.6
[M+HCOO]- 437.02414 203.6
[M+CH3COO]- 451.03979 212.6
[M+Na-2H]- 413.00061 190.1
[M]+ 392.02539 210.6
[M]- 392.02649 210.6
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.