CID 16073055

Chembl377967

Structural Information

Molecular Formula
C16H16N6OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=NC=NC=C3)C
InChI
InChI=1S/C16H16N6OS/c1-11-3-5-13(6-4-11)22-12(2)20-21-16(22)24-9-15(23)19-14-7-8-17-10-18-14/h3-8,10H,9H2,1-2H3,(H,17,18,19,23)
InChIKey
FZRGXHQWYZWZDZ-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pyrimidin-4-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.11063 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11791 178.4
[M+Na]+ 363.09985 188.2
[M-H]- 339.10335 182.8
[M+NH4]+ 358.14445 187.3
[M+K]+ 379.07379 181.5
[M+H-H2O]+ 323.10789 167.8
[M+HCOO]- 385.10883 193.2
[M+CH3COO]- 399.12448 188.1
[M+Na-2H]- 361.08530 179.6
[M]+ 340.11008 181.7
[M]- 340.11118 181.7
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.