CID 3286827

538336-40-2

Structural Information

Molecular Formula
C24H20Cl2N4OS
SMILES
CC1=CC=CC=C1N2C(=NN=C2SCC(=O)NCC3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H20Cl2N4OS/c1-16-7-5-6-10-21(16)30-23(19-12-11-18(25)13-20(19)26)28-29-24(30)32-15-22(31)27-14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,27,31)
InChIKey
BESSNXIYPNPCAU-UHFFFAOYSA-N
Compound name
N-benzyl-2-[[5-(2,4-dichlorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.0735 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.080776 211.7
[M+Na]+ 505.062718 221.3
[M-H]- 481.066224 220.4
[M+NH4]+ 500.107323 218.7
[M+K]+ 521.036658 211.6
[M+H-H2O]+ 465.070760 200.9
[M+HCOO]- 527.071701 217.9
[M+CH3COO]- 541.087351 219.6
[M+Na-2H]- 503.048166 208.9
[M]+ 482.07295142 218.3
[M]- 482.07404858 218.3
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.