CID 3842045

2-({4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-1-(4-ethoxyphenyl)ethanone

Structural Information

Molecular Formula
C26H24BrN3O3S
SMILES
CCOC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3Br)COC4=CC=C(C=C4)C
InChI
InChI=1S/C26H24BrN3O3S/c1-3-32-20-14-10-19(11-15-20)24(31)17-34-26-29-28-25(16-33-21-12-8-18(2)9-13-21)30(26)23-7-5-4-6-22(23)27/h4-15H,3,16-17H2,1-2H3
InChIKey
ARORNFPZSZODRE-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.0722 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.07948 211.5
[M+Na]+ 560.06142 222.0
[M-H]- 536.06492 223.1
[M+NH4]+ 555.10602 219.4
[M+K]+ 576.03536 208.7
[M+H-H2O]+ 520.06946 207.9
[M+HCOO]- 582.07040 224.4
[M+CH3COO]- 596.08605 221.5
[M+Na-2H]- 558.04687 210.4
[M]+ 537.07165 236.6
[M]- 537.07275 236.6
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.