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]+ 483.08078 211.7
[M+Na]+ 505.06272 221.3
[M-H]- 481.06622 220.4
[M+NH4]+ 500.10732 218.7
[M+K]+ 521.03666 211.6
[M+H-H2O]+ 465.07076 200.9
[M+HCOO]- 527.07170 217.9
[M+CH3COO]- 541.08735 219.6
[M+Na-2H]- 503.04817 208.9
[M]+ 482.07295 218.3
[M]- 482.07405 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.