CID 1962437

577989-97-0

Structural Information

Molecular Formula
C21H18N6O2S
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)CSC3=NN=C(N3N)C4=CC=CC=N4
InChI
InChI=1S/C21H18N6O2S/c22-27-20(18-8-4-5-13-23-18)25-26-21(27)30-14-19(28)24-15-9-11-17(12-10-15)29-16-6-2-1-3-7-16/h1-13H,14,22H2,(H,24,28)
InChIKey
SIPQDURKWAXNCI-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-pyridin-2-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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12848 194.1
[M+Na]+ 441.11042 201.5
[M-H]- 417.11392 202.0
[M+NH4]+ 436.15502 199.7
[M+K]+ 457.08436 193.9
[M+H-H2O]+ 401.11846 182.5
[M+HCOO]- 463.11940 210.5
[M+CH3COO]- 477.13505 202.3
[M+Na-2H]- 439.09587 196.2
[M]+ 418.12065 195.7
[M]- 418.12175 195.7
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.