CID 663009

578754-00-4

Structural Information

Molecular Formula
C15H15N5S
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2N)C3=CN=CC=C3
InChI
InChI=1S/C15H15N5S/c1-11-5-2-3-6-13(11)10-21-15-19-18-14(20(15)16)12-7-4-8-17-9-12/h2-9H,10,16H2,1H3
InChIKey
GMKXAJNJAWGOJD-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.10483 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11211 167.1
[M+Na]+ 320.09405 177.7
[M-H]- 296.09755 172.3
[M+NH4]+ 315.13865 179.2
[M+K]+ 336.06799 170.6
[M+H-H2O]+ 280.10209 157.3
[M+HCOO]- 342.10303 183.7
[M+CH3COO]- 356.11868 178.1
[M+Na-2H]- 318.07950 168.8
[M]+ 297.10428 168.7
[M]- 297.10538 168.7
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.