CID 6885500

N'-[(e)-(4-bromophenyl)methylidene]-2-{[4-ethyl-5-(4-methoxyphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetohydrazide

Structural Information

Molecular Formula
C20H20BrN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=C(C=C2)Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H20BrN5O2S/c1-3-26-19(15-6-10-17(28-2)11-7-15)24-25-20(26)29-13-18(27)23-22-12-14-4-8-16(21)9-5-14/h4-12H,3,13H2,1-2H3,(H,23,27)/b22-12+
InChIKey
VHJJTHOXIWGHSP-WSDLNYQXSA-N
Compound name
N-[(E)-(4-bromophenyl)methylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.05212 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.05940 191.8
[M+Na]+ 496.04134 202.6
[M-H]- 472.04484 201.9
[M+NH4]+ 491.08594 202.7
[M+K]+ 512.01528 188.8
[M+H-H2O]+ 456.04938 187.8
[M+HCOO]- 518.05032 208.8
[M+CH3COO]- 532.06597 232.9
[M+Na-2H]- 494.02679 194.1
[M]+ 473.05157 215.8
[M]- 473.05267 215.8
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.