CID 6473829

Schembl2944479

Structural Information

Molecular Formula
C16H12O2S3
SMILES
COC(=O)/C=C/C1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
InChI
InChI=1S/C16H12O2S3/c1-18-16(17)9-5-11-4-6-14(20-11)15-8-7-13(21-15)12-3-2-10-19-12/h2-10H,1H3/b9-5+
InChIKey
OALRZSOYNLTVTJ-WEVVVXLNSA-N
Compound name
methyl (E)-3-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

331.99994 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00722 181.5
[M+Na]+ 354.98916 194.1
[M-H]- 330.99266 193.0
[M+NH4]+ 350.03376 202.3
[M+K]+ 370.96310 188.1
[M+H-H2O]+ 314.99720 178.0
[M+HCOO]- 376.99814 194.7
[M+CH3COO]- 391.01379 194.2
[M+Na-2H]- 352.97461 176.2
[M]+ 331.99939 188.4
[M]- 332.00049 188.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe