CID 5997630

209600-04-4

Structural Information

Molecular Formula
C17H15BrO3
SMILES
COC1=CC=CC(=C1OC)/C=C/C(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C17H15BrO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-11H,1-2H3/b11-8+
InChIKey
XHKYUIGBJDCYSA-DHZHZOJOSA-N
Compound name
(E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

346.02045 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.02773 170.7
[M+Na]+ 369.00967 181.5
[M-H]- 345.01317 179.9
[M+NH4]+ 364.05427 187.8
[M+K]+ 384.98361 169.8
[M+H-H2O]+ 329.01771 169.2
[M+HCOO]- 391.01865 191.4
[M+CH3COO]- 405.03430 207.8
[M+Na-2H]- 366.99512 174.7
[M]+ 346.01990 192.5
[M]- 346.02100 192.5
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

No patent data available for this compound.