CID 9620520

2-{[5-(4-bromophenyl)-4-(2-methyl-2-propenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-phenylmethylidene]acetohydrazide

Structural Information

Molecular Formula
C21H20BrN5OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CC=C2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H20BrN5OS/c1-15(2)13-27-20(17-8-10-18(22)11-9-17)25-26-21(27)29-14-19(28)24-23-12-16-6-4-3-5-7-16/h3-12H,1,13-14H2,2H3,(H,24,28)/b23-12+
InChIKey
WKOIWHKYSYLHTM-FSJBWODESA-N
Compound name
N-[(E)-benzylideneamino]-2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.0572 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06448 192.5
[M+Na]+ 492.04642 195.2
[M+NH4]+ 487.09102 194.8
[M+K]+ 508.02036 194.0
[M-H]- 468.04992 195.4
[M+Na-2H]- 490.03187 197.2
[M]+ 469.05665 192.7
[M]- 469.05775 192.7
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.