CID 454744

.alpha.-t etcooh deriv.

Structural Information

Molecular Formula
C15H12O2S3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)CCC(=O)O
InChI
InChI=1S/C15H12O2S3/c16-15(17)8-4-10-3-5-13(19-10)14-7-6-12(20-14)11-2-1-9-18-11/h1-3,5-7,9H,4,8H2,(H,16,17)
InChIKey
JRGWHFAZTXVDTM-UHFFFAOYSA-N
Compound name
3-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.99994 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00722 175.6
[M+Na]+ 342.98916 187.7
[M-H]- 318.99266 185.8
[M+NH4]+ 338.03376 196.1
[M+K]+ 358.96310 181.6
[M+H-H2O]+ 302.99720 172.4
[M+HCOO]- 364.99814 187.5
[M+CH3COO]- 379.01379 188.1
[M+Na-2H]- 340.97461 170.8
[M]+ 319.99939 181.4
[M]- 320.00049 181.4
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.