CID 6447967

2-propen-1-one, 1-(5-bromo-2,4-dihydroxyphenyl)-3-(4-(dimethylamino)phenyl)-

Structural Information

Molecular Formula
C17H16BrNO3
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2O)O)Br
InChI
InChI=1S/C17H16BrNO3/c1-19(2)12-6-3-11(4-7-12)5-8-15(20)13-9-14(18)17(22)10-16(13)21/h3-10,21-22H,1-2H3/b8-5+
InChIKey
AAELPVAYPRJXSF-VMPITWQZSA-N
Compound name
(E)-1-(5-bromo-2,4-dihydroxyphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.03137 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.038646 175.0
[M+Na]+ 384.020588 184.7
[M-H]- 360.024094 183.0
[M+NH4]+ 379.065193 190.5
[M+K]+ 399.994528 172.5
[M+H-H2O]+ 344.028630 172.9
[M+HCOO]- 406.029571 194.0
[M+CH3COO]- 420.045221 212.3
[M+Na-2H]- 382.006036 176.9
[M]+ 361.03082142 194.0
[M]- 361.03191858 194.0
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.