CID 6448146

Brn 5598273

Structural Information

Molecular Formula
C18H17ClO5
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC(=CC(=C2O)CO)Cl)OC
InChI
InChI=1S/C18H17ClO5/c1-23-16-6-4-11(7-17(16)24-2)3-5-15(21)14-9-13(19)8-12(10-20)18(14)22/h3-9,20,22H,10H2,1-2H3/b5-3+
InChIKey
FETVTVCNRFBXRO-HWKANZROSA-N
Compound name
(E)-1-[5-chloro-2-hydroxy-3-(hydroxymethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.07645 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08373 176.1
[M+Na]+ 371.06567 185.3
[M-H]- 347.06917 180.9
[M+NH4]+ 366.11027 189.4
[M+K]+ 387.03961 179.8
[M+H-H2O]+ 331.07371 169.7
[M+HCOO]- 393.07465 192.1
[M+CH3COO]- 407.09030 207.8
[M+Na-2H]- 369.05112 176.3
[M]+ 348.07590 182.3
[M]- 348.07700 182.3
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.