CID 454746

.alpha.-t mes deriv.

Structural Information

Molecular Formula
C13H10S4
SMILES
CSC1=CC=C(S1)C2=CC=C(S2)C3=CC=CS3
InChI
InChI=1S/C13H10S4/c1-14-13-7-6-12(17-13)11-5-4-10(16-11)9-3-2-8-15-9/h2-8H,1H3
InChIKey
GJWQKSIVZGJTII-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

293.96652 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.97380 167.6
[M+Na]+ 316.95574 182.6
[M-H]- 292.95924 178.3
[M+NH4]+ 312.00034 189.7
[M+K]+ 332.92968 175.2
[M+H-H2O]+ 276.96378 165.0
[M+HCOO]- 338.96472 176.3
[M+CH3COO]- 352.98037 180.8
[M+Na-2H]- 314.94119 163.8
[M]+ 293.96597 171.5
[M]- 293.96707 171.5
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