CID 5470312

Nsc699425

Structural Information

Molecular Formula
C20H17ClO3
SMILES
C=CCC1=C(C(=CC=C1)/C(=C/C(=O)/C=C/C2=CC=CC=C2Cl)/O)O
InChI
InChI=1S/C20H17ClO3/c1-2-6-15-8-5-9-17(20(15)24)19(23)13-16(22)12-11-14-7-3-4-10-18(14)21/h2-5,7-13,23-24H,1,6H2/b12-11+,19-13-
InChIKey
BYYYMZJSEJZBNV-VFXSNCDZSA-N
Compound name
(1Z,4E)-5-(2-chlorophenyl)-1-hydroxy-1-(2-hydroxy-3-prop-2-enylphenyl)penta-1,4-dien-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0866 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.09388 178.4
[M+Na]+ 363.07582 185.7
[M-H]- 339.07932 182.2
[M+NH4]+ 358.12042 191.4
[M+K]+ 379.04976 177.4
[M+H-H2O]+ 323.08386 172.0
[M+HCOO]- 385.08480 192.7
[M+CH3COO]- 399.10045 205.6
[M+Na-2H]- 361.06127 177.5
[M]+ 340.08605 179.5
[M]- 340.08715 179.5
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.