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)-2-pyridinyl]-3-pyridinyl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

53
Patents

248.04419 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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.