CID 16637138

2-{[4-(4-methylphenyl)-5-(pyridin-4-yl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

Molecular Formula
C16H16N6OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NN)C3=CC=NC=C3
InChI
InChI=1S/C16H16N6OS/c1-11-2-4-13(5-3-11)22-15(12-6-8-18-9-7-12)20-21-16(22)24-10-14(23)19-17/h2-9H,10,17H2,1H3,(H,19,23)
InChIKey
FCXFYZDTMJIPDA-UHFFFAOYSA-N
Compound name
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.11063 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11791 177.1
[M+Na]+ 363.09985 185.9
[M-H]- 339.10335 182.4
[M+NH4]+ 358.14445 186.8
[M+K]+ 379.07379 179.1
[M+H-H2O]+ 323.10789 166.9
[M+HCOO]- 385.10883 193.8
[M+CH3COO]- 399.12448 186.9
[M+Na-2H]- 361.08530 178.6
[M]+ 340.11008 178.4
[M]- 340.11118 178.4
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.