CID 3708104

538337-01-8

Structural Information

Molecular Formula
C25H23BrN4O2S
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C25H23BrN4O2S/c1-18-7-11-21(12-8-18)27-24(31)17-33-25-29-28-23(16-32-22-13-9-20(26)10-14-22)30(25)15-19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,27,31)
InChIKey
GZOOXVQEFYMWMO-UHFFFAOYSA-N
Compound name
2-[[4-benzyl-5-[(4-bromophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.0725 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.07978 207.2
[M+Na]+ 545.06172 212.5
[M+NH4]+ 540.10632 210.2
[M+K]+ 561.03566 209.9
[M-H]- 521.06522 212.0
[M+Na-2H]- 543.04717 213.9
[M]+ 522.07195 208.7
[M]- 522.07305 208.7
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.