CID 3039802

Sad 122

Structural Information

Molecular Formula
C14H18N2OS2
SMILES
CSC1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)SC
InChI
InChI=1S/C14H18N2OS2/c1-18-13-3-7-15(8-4-13)11-17-12-16-9-5-14(19-2)6-10-16/h3-10H,11-12H2,1-2H3/q+2
InChIKey
NPCYDRYNEDPBBX-UHFFFAOYSA-N
Compound name
4-methylsulfanyl-1-[(4-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.08606 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09334 160.2
[M+Na]+ 317.07528 168.3
[M-H]- 293.07878 164.7
[M+NH4]+ 312.11988 173.2
[M+K]+ 333.04922 151.8
[M+H-H2O]+ 277.08332 157.1
[M+HCOO]- 339.08426 171.0
[M+CH3COO]- 353.09991 188.2
[M+Na-2H]- 315.06073 166.3
[M]+ 294.08551 161.7
[M]- 294.08661 161.7
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.