CID 4183834

646062-66-0

Structural Information

Molecular Formula
C14H11N2O2S
SMILES
C1=COC(=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=CS3
InChI
InChI=1S/C14H11N2O2S/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
QJIVJZYNKXAZAF-UHFFFAOYSA-N
Compound name
2-[4-(furan-2-yl)pyrimidin-1-ium-1-yl]-1-thiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.05414 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06142 160.1
[M+Na]+ 294.04336 170.5
[M-H]- 270.04686 169.9
[M+NH4]+ 289.08796 176.2
[M+K]+ 310.01730 162.3
[M+H-H2O]+ 254.05140 155.3
[M+HCOO]- 316.05234 180.0
[M+CH3COO]- 330.06799 185.6
[M+Na-2H]- 292.02881 163.9
[M]+ 271.05359 164.1
[M]- 271.05469 164.1
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.