CID 3311435

646062-65-9

Structural Information

Molecular Formula
C14H11N2OS2
SMILES
C1=CSC(=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=CS3
InChI
InChI=1S/C14H11N2OS2/c17-12(14-4-2-8-19-14)9-16-6-5-11(15-10-16)13-3-1-7-18-13/h1-8,10H,9H2/q+1
InChIKey
RVVYUMILBJIUNY-UHFFFAOYSA-N
Compound name
1-thiophen-2-yl-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.03128 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03856 162.9
[M+Na]+ 310.02050 174.2
[M-H]- 286.02400 172.1
[M+NH4]+ 305.06510 180.3
[M+K]+ 325.99444 163.6
[M+H-H2O]+ 270.02854 158.8
[M+HCOO]- 332.02948 178.4
[M+CH3COO]- 346.04513 188.3
[M+Na-2H]- 308.00595 164.2
[M]+ 287.03073 166.1
[M]- 287.03183 166.1
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.