CID 4586834

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

Structural Information

Molecular Formula
C21H20BrN3O3S
SMILES
COC1=CC=C(C=C1)OCC2=NN=C(N2CC=C)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H20BrN3O3S/c1-3-12-25-20(13-28-18-10-8-17(27-2)9-11-18)23-24-21(25)29-14-19(26)15-4-6-16(22)7-5-15/h3-11H,1,12-14H2,2H3
InChIKey
ILDBZPXLPSOTDB-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.0409 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.048176 193.2
[M+Na]+ 496.030118 204.7
[M-H]- 472.033624 202.2
[M+NH4]+ 491.074723 204.1
[M+K]+ 512.004058 191.3
[M+H-H2O]+ 456.038160 190.6
[M+HCOO]- 518.039101 206.9
[M+CH3COO]- 532.054751 227.1
[M+Na-2H]- 494.015566 193.2
[M]+ 473.04035142 218.7
[M]- 473.04144858 218.7
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.