CID 3502338

573938-10-0

Structural Information

Molecular Formula
C16H16N6O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=NC=C3
InChI
InChI=1S/C16H16N6O2S/c1-24-13-4-2-12(3-5-13)19-14(23)10-25-16-21-20-15(22(16)17)11-6-8-18-9-7-11/h2-9H,10,17H2,1H3,(H,19,23)
InChIKey
AACDBJGJUSNEHN-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10553 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11281 179.7
[M+Na]+ 379.09475 188.1
[M-H]- 355.09825 184.9
[M+NH4]+ 374.13935 188.5
[M+K]+ 395.06869 182.0
[M+H-H2O]+ 339.10279 169.3
[M+HCOO]- 401.10373 196.5
[M+CH3COO]- 415.11938 189.2
[M+Na-2H]- 377.08020 181.4
[M]+ 356.10498 182.2
[M]- 356.10608 182.2
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.