CID 1420285

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Structural Information

Molecular Formula
C25H21ClN4O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCCO4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H21ClN4O3S/c1-16-2-9-20(10-3-16)30-24(17-4-6-18(26)7-5-17)28-29-25(30)34-15-23(31)27-19-8-11-21-22(14-19)33-13-12-32-21/h2-11,14H,12-13,15H2,1H3,(H,27,31)
InChIKey
WKGWSDUJKVTJHY-UHFFFAOYSA-N
Compound name
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1023 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.10958 216.3
[M+Na]+ 515.09152 224.7
[M-H]- 491.09502 227.3
[M+NH4]+ 510.13612 220.2
[M+K]+ 531.06546 219.1
[M+H-H2O]+ 475.09956 205.5
[M+HCOO]- 537.10050 223.0
[M+CH3COO]- 551.11615 223.9
[M+Na-2H]- 513.07697 215.4
[M]+ 492.10175 221.8
[M]- 492.10285 221.8
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.