CID 206258

Brn 1433666

Structural Information

Molecular Formula
C12H12N2O2S2
SMILES
C1=CC=[N+](C(=C1)CSSCC2=CC=CC=[N+]2[O-])[O-]
InChI
InChI=1S/C12H12N2O2S2/c15-13-7-3-1-5-11(13)9-17-18-10-12-6-2-4-8-14(12)16/h1-8H,9-10H2
InChIKey
VLXZJQLHHYPSBY-UHFFFAOYSA-N
Compound name
1-oxido-2-[[(1-oxidopyridin-1-ium-2-yl)methyldisulfanyl]methyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.03403 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.04131 158.0
[M+Na]+ 303.02325 164.8
[M-H]- 279.02675 159.5
[M+NH4]+ 298.06785 169.4
[M+K]+ 318.99719 149.0
[M+H-H2O]+ 263.03129 158.8
[M+HCOO]- 325.03223 167.9
[M+CH3COO]- 339.04788 179.6
[M+Na-2H]- 301.00870 163.0
[M]+ 280.03348 153.9
[M]- 280.03458 153.9
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.