CID 645315

498550-72-4

Structural Information

Molecular Formula
C16H16N4O3S
SMILES
CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC)C3=CC=CO3
InChI
InChI=1S/C16H16N4O3S/c1-20-15(13-4-3-9-23-13)18-19-16(20)24-10-14(21)17-11-5-7-12(22-2)8-6-11/h3-9H,10H2,1-2H3,(H,17,21)
InChIKey
MKAVLHXWVHLJHJ-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

344.0943 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10158 177.8
[M+Na]+ 367.08352 188.2
[M-H]- 343.08702 186.5
[M+NH4]+ 362.12812 190.1
[M+K]+ 383.05746 185.0
[M+H-H2O]+ 327.09156 169.3
[M+HCOO]- 389.09250 197.3
[M+CH3COO]- 403.10815 189.7
[M+Na-2H]- 365.06897 177.8
[M]+ 344.09375 185.9
[M]- 344.09485 185.9
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.