CID 5495947

(z)-1-[5-[(4-fluorophenyl)methyl]-2-furyl]-3-hydroxy-3-(2-thienyl)prop-2-en-1-one

Structural Information

Molecular Formula
C18H13FO3S
SMILES
C1=CSC(=C1)C(=O)/C=C(/C2=CC=C(O2)CC3=CC=C(C=C3)F)\O
InChI
InChI=1S/C18H13FO3S/c19-13-5-3-12(4-6-13)10-14-7-8-17(22-14)15(20)11-16(21)18-2-1-9-23-18/h1-9,11,20H,10H2/b15-11-
InChIKey
PYCYADVLBIOEOG-PTNGSMBKSA-N
Compound name
(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-1-thiophen-2-ylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.05695 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06423 175.7
[M+Na]+ 351.04617 184.8
[M-H]- 327.04967 185.0
[M+NH4]+ 346.09077 191.8
[M+K]+ 367.02011 180.5
[M+H-H2O]+ 311.05421 169.1
[M+HCOO]- 373.05515 194.0
[M+CH3COO]- 387.07080 187.8
[M+Na-2H]- 349.03162 173.1
[M]+ 328.05640 179.5
[M]- 328.05750 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.