CID 16413806

331459-76-8

Structural Information

Molecular Formula
C20H14O3S
SMILES
C1=CC=C(C=C1)C(=O)/C=C\C2=CC=C(C=C2)OC(=O)C3=CC=CS3
InChI
InChI=1S/C20H14O3S/c21-18(16-5-2-1-3-6-16)13-10-15-8-11-17(12-9-15)23-20(22)19-7-4-14-24-19/h1-14H/b13-10-
InChIKey
JGWUANPEPDUDHO-RAXLEYEMSA-N
Compound name
[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.06638 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07366 180.5
[M+Na]+ 357.05560 187.3
[M-H]- 333.05910 190.4
[M+NH4]+ 352.10020 195.8
[M+K]+ 373.02954 181.9
[M+H-H2O]+ 317.06364 172.6
[M+HCOO]- 379.06458 199.3
[M+CH3COO]- 393.08023 204.6
[M+Na-2H]- 355.04105 179.3
[M]+ 334.06583 183.4
[M]- 334.06693 183.4
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.