CID 6446427

D 624

Structural Information

Molecular Formula
C16H13BrO3
SMILES
C1OC2=C(O1)C=C(C(=C2)/C=C/C(C3=CC=CC=C3)O)Br
InChI
InChI=1S/C16H13BrO3/c17-13-9-16-15(19-10-20-16)8-12(13)6-7-14(18)11-4-2-1-3-5-11/h1-9,14,18H,10H2/b7-6+
InChIKey
HQNRYLHTPULBCV-VOTSOKGWSA-N
Compound name
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.00482 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.01210 173.3
[M+Na]+ 354.99404 183.5
[M-H]- 330.99754 183.1
[M+NH4]+ 350.03864 190.2
[M+K]+ 370.96798 173.8
[M+H-H2O]+ 315.00208 173.3
[M+HCOO]- 377.00302 190.2
[M+CH3COO]- 391.01867 186.5
[M+Na-2H]- 352.97949 178.3
[M]+ 332.00427 192.7
[M]- 332.00537 192.7
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.