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]+ 474.04818 193.2
[M+Na]+ 496.03012 204.7
[M-H]- 472.03362 202.2
[M+NH4]+ 491.07472 204.1
[M+K]+ 512.00406 191.3
[M+H-H2O]+ 456.03816 190.6
[M+HCOO]- 518.03910 206.9
[M+CH3COO]- 532.05475 227.1
[M+Na-2H]- 494.01557 193.2
[M]+ 473.04035 218.7
[M]- 473.04145 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.