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 192.8
[M+Na]+ 492.04642 202.7
[M-H]- 468.04992 202.6
[M+NH4]+ 487.09102 203.6
[M+K]+ 508.02036 188.0
[M+H-H2O]+ 452.05446 188.9
[M+HCOO]- 514.05540 208.6
[M+CH3COO]- 528.07105 232.6
[M+Na-2H]- 490.03187 194.3
[M]+ 469.05665 214.4
[M]- 469.05775 214.4
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.