CID 3868829

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

Structural Information

Molecular Formula
C21H20BrN3OS2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SCC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H20BrN3OS2/c1-3-12-25-20(14-27-18-10-4-15(2)5-11-18)23-24-21(25)28-13-19(26)16-6-8-17(22)9-7-16/h3-11H,1,12-14H2,2H3
InChIKey
JLBCWDKOKHFDEE-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-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

473.02313 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.03041 183.6
[M+Na]+ 496.01235 196.7
[M-H]- 472.01585 192.5
[M+NH4]+ 491.05695 195.6
[M+K]+ 511.98629 181.0
[M+H-H2O]+ 456.02039 182.6
[M+HCOO]- 518.02133 192.6
[M+CH3COO]- 532.03698 195.3
[M+Na-2H]- 493.99780 182.9
[M]+ 473.02258 207.5
[M]- 473.02368 207.5
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.