CID 3842048

618441-35-3

Structural Information

Molecular Formula
C23H18Cl2N4OS
SMILES
C1=CC=C(C=C1)NCC2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18Cl2N4OS/c24-17-8-6-16(7-9-17)21(30)15-31-23-28-27-22(14-26-19-4-2-1-3-5-19)29(23)20-12-10-18(25)11-13-20/h1-13,26H,14-15H2
InChIKey
PMEBCWNWQSTVKQ-UHFFFAOYSA-N
Compound name
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

468.05783 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.06511 206.3
[M+Na]+ 491.04705 215.4
[M-H]- 467.05055 214.7
[M+NH4]+ 486.09165 213.5
[M+K]+ 507.02099 205.9
[M+H-H2O]+ 451.05509 195.4
[M+HCOO]- 513.05603 212.8
[M+CH3COO]- 527.07168 214.3
[M+Na-2H]- 489.03250 204.7
[M]+ 468.05728 212.2
[M]- 468.05838 212.2
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.