CID 199044

3652-27-5

Structural Information

Molecular Formula
C12H9N5S
SMILES
C1=CC=NC(=C1)SC2=NNC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C12H9N5S/c1-2-6-14-10(3-1)18-12-15-11(16-17-12)9-4-7-13-8-5-9/h1-8H,(H,15,16,17)
InChIKey
IVHJYIJZCMADLP-UHFFFAOYSA-N
Compound name
2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.05786 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06514 153.5
[M+Na]+ 278.04708 164.3
[M-H]- 254.05058 156.3
[M+NH4]+ 273.09168 165.3
[M+K]+ 294.02102 157.4
[M+H-H2O]+ 238.05512 143.8
[M+HCOO]- 300.05606 168.0
[M+CH3COO]- 314.07171 164.6
[M+Na-2H]- 276.03253 157.8
[M]+ 255.05731 153.6
[M]- 255.05841 153.6
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.