CID 454742

7342-41-8

Structural Information

Molecular Formula
C13H8OS3
SMILES
C1=CSC(=C1)C2=CC=C(S2)C3=CC=C(S3)C=O
InChI
InChI=1S/C13H8OS3/c14-8-9-3-4-12(16-9)13-6-5-11(17-13)10-2-1-7-15-10/h1-8H
InChIKey
PMPDDPJYARBNGV-UHFFFAOYSA-N
Compound name
5-(5-thiophen-2-ylthiophen-2-yl)thiophene-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

143
Patents

275.97372 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.98100 163.7
[M+Na]+ 298.96294 178.2
[M-H]- 274.96644 175.8
[M+NH4]+ 294.00754 186.9
[M+K]+ 314.93688 172.4
[M+H-H2O]+ 258.97098 160.7
[M+HCOO]- 320.97192 178.7
[M+CH3COO]- 334.98757 178.2
[M+Na-2H]- 296.94839 160.2
[M]+ 275.97317 169.9
[M]- 275.97427 169.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.