CID 3778028

2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3,4-dichlorophenyl)acetamide

Structural Information

Molecular Formula
C24H19BrCl2N4O2S
SMILES
C1=CC=C(C=C1)CN2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)Cl)Cl)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C24H19BrCl2N4O2S/c25-17-6-9-19(10-7-17)33-14-22-29-30-24(31(22)13-16-4-2-1-3-5-16)34-15-23(32)28-18-8-11-20(26)21(27)12-18/h1-12H,13-15H2,(H,28,32)
InChIKey
KHKOZGFDBXNQHI-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.9789 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.98618 209.3
[M+Na]+ 598.96812 221.4
[M-H]- 574.97162 220.4
[M+NH4]+ 594.01272 217.2
[M+K]+ 614.94206 205.8
[M+H-H2O]+ 558.97616 206.1
[M+HCOO]- 620.97710 214.6
[M+CH3COO]- 634.99275 219.1
[M+Na-2H]- 596.95357 209.5
[M]+ 575.97835 235.1
[M]- 575.97945 235.1
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.