CID 199041

3652-22-0

Structural Information

Molecular Formula
C9H10N4S
SMILES
CCSC1=NNC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C9H10N4S/c1-2-14-9-11-8(12-13-9)7-3-5-10-6-4-7/h3-6H,2H2,1H3,(H,11,12,13)
InChIKey
VTRAVLNHAZKMKV-UHFFFAOYSA-N
Compound name
4-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

206.06262 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.069896 142.3
[M+Na]+ 229.051838 152.8
[M-H]- 205.055344 143.2
[M+NH4]+ 224.096443 157.9
[M+K]+ 245.025778 147.9
[M+H-H2O]+ 189.059880 134.1
[M+HCOO]- 251.060821 157.6
[M+CH3COO]- 265.076471 154.4
[M+Na-2H]- 227.037286 145.6
[M]+ 206.06207142 143.4
[M]- 206.06316858 143.4
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

No patent data available for this compound.