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]+ 281.041306 158.0
[M+Na]+ 303.023248 164.8
[M-H]- 279.026754 159.5
[M+NH4]+ 298.067853 169.4
[M+K]+ 318.997188 149.0
[M+H-H2O]+ 263.031290 158.8
[M+HCOO]- 325.032231 167.9
[M+CH3COO]- 339.047881 179.6
[M+Na-2H]- 301.008696 163.0
[M]+ 280.03348142 153.9
[M]- 280.03457858 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.