CID 853704

503425-64-7

Structural Information

Molecular Formula
C17H16N4O2S
SMILES
CN1C=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3
InChI
InChI=1S/C17H16N4O2S/c1-21-12-18-20-17(21)24-11-16(22)19-13-7-9-15(10-8-13)23-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,19,22)
InChIKey
AFEUPTZFVKOXMS-UHFFFAOYSA-N
Compound name
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

340.0994 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.106676 177.2
[M+Na]+ 363.088618 185.3
[M-H]- 339.092124 183.7
[M+NH4]+ 358.133223 188.4
[M+K]+ 379.062558 179.7
[M+H-H2O]+ 323.096660 167.2
[M+HCOO]- 385.097601 194.7
[M+CH3COO]- 399.113251 187.5
[M+Na-2H]- 361.074066 179.0
[M]+ 340.09885142 180.9
[M]- 340.09994858 180.9
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.