CID 1023251

113518-49-3

Structural Information

Molecular Formula
C22H19N5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=NC=C4
InChI
InChI=1S/C22H19N5O2S/c1-29-19-9-7-17(8-10-19)24-20(28)15-30-22-26-25-21(16-11-13-23-14-12-16)27(22)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,24,28)
InChIKey
XJAYDFFYQVRWNZ-UHFFFAOYSA-N
Compound name
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

417.12595 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.13323 196.0
[M+Na]+ 440.11517 211.4
[M+NH4]+ 435.15977 202.2
[M+K]+ 456.08911 203.2
[M-H]- 416.11867 202.5
[M+Na-2H]- 438.10062 207.3
[M]+ 417.12540 200.5
[M]- 417.12650 200.5
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

patents stripe