CID 4999510

573950-10-4

Structural Information

Molecular Formula
C21H18N6O2S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CSC3=NN=C(N3N)C4=CC=NC=C4
InChI
InChI=1S/C21H18N6O2S/c22-27-20(15-10-12-23-13-11-15)25-26-21(27)30-14-19(28)24-16-6-8-18(9-7-16)29-17-4-2-1-3-5-17/h1-13H,14,22H2,(H,24,28)
InChIKey
OXXUPGJOBNFPSM-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1212 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12848 194.2
[M+Na]+ 441.11042 208.2
[M+NH4]+ 436.15502 200.0
[M+K]+ 457.08436 201.1
[M-H]- 417.11392 200.8
[M+Na-2H]- 439.09587 205.2
[M]+ 418.12065 198.4
[M]- 418.12175 198.4
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.