CID 459594

Pyridinium, thiodiethylenedi-, dichloride

Structural Information

Molecular Formula
C14H18N2S
SMILES
C1=CC=[N+](C=C1)CCSCC[N+]2=CC=CC=C2
InChI
InChI=1S/C14H18N2S/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2/q+2
InChIKey
ISDUYTUEQKCCNB-UHFFFAOYSA-N
Compound name
1-[2-(2-pyridin-1-ium-1-ylethylsulfanyl)ethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

246.11906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.12634 156.1
[M+Na]+ 269.10828 162.7
[M-H]- 245.11178 160.1
[M+NH4]+ 264.15288 170.2
[M+K]+ 285.08222 147.0
[M+H-H2O]+ 229.11632 152.5
[M+HCOO]- 291.11726 172.0
[M+CH3COO]- 305.13291 179.8
[M+Na-2H]- 267.09373 165.1
[M]+ 246.11851 155.3
[M]- 246.11961 155.3
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

patents stripe