CID 199042

3652-23-1

Structural Information

Molecular Formula
C10H12N4S
SMILES
CCCSC1=NNC(=N1)C2=CC=NC=C2
InChI
InChI=1S/C10H12N4S/c1-2-7-15-10-12-9(13-14-10)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKey
OUJFPBPZUORSFP-UHFFFAOYSA-N
Compound name
4-(3-propylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07826 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08554 146.6
[M+Na]+ 243.06748 156.5
[M-H]- 219.07098 147.3
[M+NH4]+ 238.11208 161.6
[M+K]+ 259.04142 151.4
[M+H-H2O]+ 203.07552 138.1
[M+HCOO]- 265.07646 161.5
[M+CH3COO]- 279.09211 158.2
[M+Na-2H]- 241.05293 149.3
[M]+ 220.07771 148.0
[M]- 220.07881 148.0
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.