CID 1144371

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,4-dimethoxyphenyl)acetamide

Structural Information

Molecular Formula
C25H23ClN4O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)OC)OC)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H23ClN4O3S/c1-16-4-10-19(11-5-16)30-24(17-6-8-18(26)9-7-17)28-29-25(30)34-15-23(31)27-21-13-12-20(32-2)14-22(21)33-3/h4-14H,15H2,1-3H3,(H,27,31)
InChIKey
IDIXRTJQGGYHMH-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

494.11795 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.12523 217.2
[M+Na]+ 517.10717 226.3
[M-H]- 493.11067 227.1
[M+NH4]+ 512.15177 223.2
[M+K]+ 533.08111 218.5
[M+H-H2O]+ 477.11521 206.0
[M+HCOO]- 539.11615 228.4
[M+CH3COO]- 553.13180 225.3
[M+Na-2H]- 515.09262 214.4
[M]+ 494.11740 225.9
[M]- 494.11850 225.9
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.