CID 454752

5-(2-carboxybenzoyl)-2,2':5',2""-terthiophene

Structural Information

Molecular Formula
C20H12O3S3
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC=C(S2)C3=CC=C(S3)C4=CC=CS4)C(=O)O
InChI
InChI=1S/C20H12O3S3/c21-19(12-4-1-2-5-13(12)20(22)23)18-10-9-17(26-18)16-8-7-15(25-16)14-6-3-11-24-14/h1-11H,(H,22,23)
InChIKey
HPKAMNZAIYOJFU-UHFFFAOYSA-N
Compound name
2-[5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.99484 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.00212 196.5
[M+Na]+ 418.98406 208.1
[M-H]- 394.98756 209.8
[M+NH4]+ 414.02866 213.6
[M+K]+ 434.95800 201.5
[M+H-H2O]+ 378.99210 193.3
[M+HCOO]- 440.99304 207.9
[M+CH3COO]- 455.00869 207.8
[M+Na-2H]- 416.96951 190.8
[M]+ 395.99429 202.2
[M]- 395.99539 202.2
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.