CID 6164193

331460-47-0

Structural Information

Molecular Formula
C21H16O4S
SMILES
COC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OC(=O)C3=CC=CS3
InChI
InChI=1S/C21H16O4S/c1-24-17-11-7-16(8-12-17)19(22)13-6-15-4-9-18(10-5-15)25-21(23)20-3-2-14-26-20/h2-14H,1H3/b13-6+
InChIKey
TZFGKASAPVFUSS-AWNIVKPZSA-N
Compound name
[4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.07693 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08421 187.7
[M+Na]+ 387.06615 194.7
[M-H]- 363.06965 197.8
[M+NH4]+ 382.11075 201.9
[M+K]+ 403.04009 189.8
[M+H-H2O]+ 347.07419 179.6
[M+HCOO]- 409.07513 206.4
[M+CH3COO]- 423.09078 210.7
[M+Na-2H]- 385.05160 185.7
[M]+ 364.07638 192.8
[M]- 364.07748 192.8
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.