CID 199500

Bis(4-pyridylmethyl)disulphide dihydrochloride

Structural Information

Molecular Formula
C12H12N2S2
SMILES
C1=CN=CC=C1CSSCC2=CC=NC=C2
InChI
InChI=1S/C12H12N2S2/c1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h1-8H,9-10H2
InChIKey
DAVWLGVBAUGEOK-UHFFFAOYSA-N
Compound name
4-[(pyridin-4-ylmethyldisulfanyl)methyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

248.04419 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.051466 148.4
[M+Na]+ 271.033408 157.2
[M-H]- 247.036914 152.1
[M+NH4]+ 266.078013 163.8
[M+K]+ 287.007348 150.9
[M+H-H2O]+ 231.041450 140.6
[M+HCOO]- 293.042391 160.6
[M+CH3COO]- 307.058041 160.0
[M+Na-2H]- 269.018856 152.2
[M]+ 248.04364142 150.7
[M]- 248.04473858 150.7
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