CID 1543111

477318-75-5

Structural Information

Molecular Formula
C25H25N5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=CC=C3C(C)C)C4=CC=NC=C4
InChI
InChI=1S/C25H25N5OS/c1-17(2)21-6-4-5-7-22(21)27-23(31)16-32-25-29-28-24(19-12-14-26-15-13-19)30(25)20-10-8-18(3)9-11-20/h4-15,17H,16H2,1-3H3,(H,27,31)
InChIKey
FXGCJIQDFLTQCC-UHFFFAOYSA-N
Compound name
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.17798 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18526 205.5
[M+Na]+ 466.16720 220.7
[M+NH4]+ 461.21180 211.7
[M+K]+ 482.14114 212.4
[M-H]- 442.17070 212.3
[M+Na-2H]- 464.15265 216.1
[M]+ 443.17743 210.1
[M]- 443.17853 210.1
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.