CID 71310908

894105-98-7

Structural Information

Molecular Formula

C₁₂H₁₂N₂S₂

SMILES

C1=CC(=NC=C1CS)C2=NC=C(C=C2)CS

InChI

InChI=1S/C12H12N2S2/c15-7-9-1-3-11(13-5-9)12-4-2-10(8-16)6-14-12/h1-6,15-16H,7-8H2

InChIKey

ZMDCFZNTOOSOBX-UHFFFAOYSA-N

Compound name

[6-[5-(sulfanylmethyl)pyridin-2-yl]pyridin-3-yl]methanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 78
Patents: 248.04419 Da
Monoisotopic Mass: 1.7
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]+	249.05147	148.8
[M+Na]+	271.03341	159.2
[M-H]-	247.03691	153.2
[M+NH4]+	266.07801	164.7
[M+K]+	287.00735	152.8
[M+H-H2O]+	231.04145	141.3
[M+HCOO]-	293.04239	160.8
[M+CH3COO]-	307.05804	160.9
[M+Na-2H]-	269.01886	151.1
[M]+	248.04364	151.9
[M]-	248.04474	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe