CID 6164195

331460-49-2

Structural Information

Molecular Formula
C20H13ClO3S
SMILES
C1=CSC(=C1)C(=O)OC2=CC=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H13ClO3S/c21-16-8-6-15(7-9-16)18(22)12-5-14-3-10-17(11-4-14)24-20(23)19-2-1-13-25-19/h1-13H/b12-5+
InChIKey
FOPDSAMNMFFILI-LFYBBSHMSA-N
Compound name
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.0274 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03468 186.6
[M+Na]+ 391.01662 195.1
[M-H]- 367.02012 197.0
[M+NH4]+ 386.06122 201.8
[M+K]+ 406.99056 188.2
[M+H-H2O]+ 351.02466 179.6
[M+HCOO]- 413.02560 200.9
[M+CH3COO]- 427.04125 209.3
[M+Na-2H]- 389.00207 184.5
[M]+ 368.02685 192.3
[M]- 368.02795 192.3
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.