CID 159047

(2,2':5',2''-terthiophene)-5-carboxylic acid

Structural Information

Molecular Formula
C13H8O2S3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C(=O)O
InChI
InChI=1S/C13H8O2S3/c14-13(15)12-6-5-11(18-12)10-4-3-9(17-10)8-2-1-7-16-8/h1-7H,(H,14,15)
InChIKey
LUORRMUDVBMZFF-UHFFFAOYSA-N
Compound name
5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

124
Patents

291.96863 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.97591 167.7
[M+Na]+ 314.95785 180.7
[M-H]- 290.96135 178.3
[M+NH4]+ 310.00245 189.3
[M+K]+ 330.93179 175.0
[M+H-H2O]+ 274.96589 164.9
[M+HCOO]- 336.96683 180.3
[M+CH3COO]- 350.98248 181.0
[M+Na-2H]- 312.94330 163.7
[M]+ 291.96808 172.9
[M]- 291.96918 172.9
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