CID 6532932

852851-88-8

Structural Information

Molecular Formula
C20H16O3S
SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C(/C3=CC=CS3)\C(=O)O
InChI
InChI=1S/C20H16O3S/c21-20(22)18(19-10-5-11-24-19)13-16-8-4-9-17(12-16)23-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,22)/b18-13-
InChIKey
UFJARPROIBLYDR-AQTBWJFISA-N
Compound name
(E)-3-(3-phenylmethoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.082 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08928 180.4
[M+Na]+ 359.07122 186.4
[M-H]- 335.07472 188.8
[M+NH4]+ 354.11582 194.9
[M+K]+ 375.04516 180.7
[M+H-H2O]+ 319.07926 172.7
[M+HCOO]- 381.08020 197.5
[M+CH3COO]- 395.09585 203.6
[M+Na-2H]- 357.05667 179.0
[M]+ 336.08145 182.3
[M]- 336.08255 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.