CID 3830206

618441-23-9

Structural Information

Molecular Formula
C24H20BrN3O3S
SMILES
COC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C24H20BrN3O3S/c1-30-20-11-13-21(14-12-20)31-15-23-26-27-24(28(23)19-5-3-2-4-6-19)32-16-22(29)17-7-9-18(25)10-8-17/h2-14H,15-16H2,1H3
InChIKey
OLQDMQPEUTTYLZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 202.8
[M+Na]+ 532.03012 213.5
[M-H]- 508.03362 214.4
[M+NH4]+ 527.07472 211.6
[M+K]+ 548.00406 200.6
[M+H-H2O]+ 492.03816 199.5
[M+HCOO]- 554.03910 216.5
[M+CH3COO]- 568.05475 213.5
[M+Na-2H]- 530.01557 203.4
[M]+ 509.04035 227.0
[M]- 509.04145 227.0
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.