CID 3057342

3-dipicolinyl disulfide dihydrochloride

Structural Information

Molecular Formula

C₁₂H₁₂N₂S₂

SMILES

C1=CC(=CN=C1)CSSCC2=CN=CC=C2

InChI

InChI=1S/C12H12N2S2/c1-3-11(7-13-5-1)9-15-16-10-12-4-2-6-14-8-12/h1-8H,9-10H2

InChIKey

MKZXWJQNCUGVHR-UHFFFAOYSA-N

Compound name

3-[(pyridin-3-ylmethyldisulfanyl)methyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 248.04419 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe