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

169
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

literature stripe

Patent stripe

patents stripe