CID 3109

Dipyrithione

Structural Information

Molecular Formula
C10H8N2O2S2
SMILES
C1=CC=[N+](C(=C1)SSC2=CC=CC=[N+]2[O-])[O-]
InChI
InChI=1S/C10H8N2O2S2/c13-11-7-3-1-5-9(11)15-16-10-6-2-4-8-12(10)14/h1-8H
InChIKey
ZHDBTKPXEJDTTQ-UHFFFAOYSA-N
Compound name
1-oxido-2-[(1-oxidopyridin-1-ium-2-yl)disulfanyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

24
References

14945
Patents

252.00272 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.01000 149.3
[M+Na]+ 274.99194 156.9
[M-H]- 250.99544 151.2
[M+NH4]+ 270.03654 161.8
[M+K]+ 290.96588 141.6
[M+H-H2O]+ 234.99998 150.6
[M+HCOO]- 297.00092 159.9
[M+CH3COO]- 311.01657 173.8
[M+Na-2H]- 272.97739 155.1
[M]+ 252.00217 144.6
[M]- 252.00327 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe