CID 6447971

Brn 5585563

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]+ 332.10481 175.7
[M+Na]+ 354.08675 183.6
[M-H]- 330.09025 181.4
[M+NH4]+ 349.13135 189.8
[M+K]+ 370.06069 177.9
[M+H-H2O]+ 314.09479 169.0
[M+HCOO]- 376.09573 192.8
[M+CH3COO]- 390.11138 210.6
[M+Na-2H]- 352.07220 175.9
[M]+ 331.09698 179.1
[M]- 331.09808 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.