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]+ 221.085536 146.6
[M+Na]+ 243.067478 156.5
[M-H]- 219.070984 147.3
[M+NH4]+ 238.112083 161.6
[M+K]+ 259.041418 151.4
[M+H-H2O]+ 203.075520 138.1
[M+HCOO]- 265.076461 161.5
[M+CH3COO]- 279.092111 158.2
[M+Na-2H]- 241.052926 149.3
[M]+ 220.07771142 148.0
[M]- 220.07880858 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.