CID 4092224

325996-15-4

Structural Information

Molecular Formula
C24H20BrN3O3S
SMILES
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3)COC4=CC=C(C=C4)Br
InChI
InChI=1S/C24H20BrN3O3S/c1-30-20-11-7-17(8-12-20)22(29)16-32-24-27-26-23(28(24)19-5-3-2-4-6-19)15-31-21-13-9-18(25)10-14-21/h2-14H,15-16H2,1H3
InChIKey
ZKXNGHLUWZUCIK-UHFFFAOYSA-N
Compound name
2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.0409 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.04818 202.1
[M+Na]+ 532.03012 208.3
[M+NH4]+ 527.07472 205.3
[M+K]+ 548.00406 206.1
[M-H]- 508.03362 206.4
[M+Na-2H]- 530.01557 208.9
[M]+ 509.04035 203.6
[M]- 509.04145 203.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.