CID 6447971

2-propen-1-one, 1-(5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl)-3-(4-(dimethylamino)phenyl)-

Structural Information

Molecular Formula
C18H18ClNO3
SMILES
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC(=CC(=C2O)CO)Cl
InChI
InChI=1S/C18H18ClNO3/c1-20(2)15-6-3-12(4-7-15)5-8-17(22)16-10-14(19)9-13(11-21)18(16)23/h3-10,21,23H,11H2,1-2H3/b8-5+
InChIKey
APVXPXPTHQHLDN-VMPITWQZSA-N
Compound name
(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.09753 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.104806 175.7
[M+Na]+ 354.086748 183.6
[M-H]- 330.090254 181.4
[M+NH4]+ 349.131353 189.8
[M+K]+ 370.060688 177.9
[M+H-H2O]+ 314.094790 169.0
[M+HCOO]- 376.095731 192.8
[M+CH3COO]- 390.111381 210.6
[M+Na-2H]- 352.072196 175.9
[M]+ 331.09698142 179.1
[M]- 331.09807858 179.1
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.