CID 454754

.alpha.-t etcome deriv.

Structural Information

Molecular Formula
C16H14O2S3
SMILES
COC(=O)CCC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
InChI
InChI=1S/C16H14O2S3/c1-18-16(17)9-5-11-4-6-14(20-11)15-8-7-13(21-15)12-3-2-10-19-12/h2-4,6-8,10H,5,9H2,1H3
InChIKey
YTYCRBWBTWAVRU-UHFFFAOYSA-N
Compound name
methyl 3-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0156 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.02288 180.8
[M+Na]+ 357.00482 193.0
[M-H]- 333.00832 192.2
[M+NH4]+ 352.04942 201.5
[M+K]+ 372.97876 187.6
[M+H-H2O]+ 317.01286 177.2
[M+HCOO]- 379.01380 193.8
[M+CH3COO]- 393.02945 193.5
[M+Na-2H]- 354.99027 175.6
[M]+ 334.01505 188.4
[M]- 334.01615 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

No patent data available for this compound.