CID 6891859

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

Structural Information

Molecular Formula
C25H21BrClN5O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N/N=C/C3=CC(=C(C=C3)OC)Br)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H21BrClN5O2S/c1-16-3-10-20(11-4-16)32-24(18-6-8-19(27)9-7-18)30-31-25(32)35-15-23(33)29-28-14-17-5-12-22(34-2)21(26)13-17/h3-14H,15H2,1-2H3,(H,29,33)/b28-14+
InChIKey
HXIZYZJTLYFYED-CCVNUDIWSA-N
Compound name
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.0288 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.03608 214.5
[M+Na]+ 592.01802 226.3
[M-H]- 568.02152 227.6
[M+NH4]+ 587.06262 222.5
[M+K]+ 607.99196 210.9
[M+H-H2O]+ 552.02606 210.2
[M+HCOO]- 614.02700 226.5
[M+CH3COO]- 628.04265 224.7
[M+Na-2H]- 590.00347 215.1
[M]+ 569.02825 240.3
[M]- 569.02935 240.3
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.