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 207.2
[M+Na]+ 466.16720 214.5
[M-H]- 442.17070 215.3
[M+NH4]+ 461.21180 212.7
[M+K]+ 482.14114 206.3
[M+H-H2O]+ 426.17524 195.4
[M+HCOO]- 488.17618 220.5
[M+CH3COO]- 502.19183 214.8
[M+Na-2H]- 464.15265 205.1
[M]+ 443.17743 210.2
[M]- 443.17853 210.2
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.