CID 135615055

2-{[5-(4-tert-butylphenyl)-4-phenyl-4h-1,2,4-triazol-3-yl]sulfanyl}-n'-[(e)-(3,5-dibromo-2-hydroxyphenyl)methylidene]acetohydrazide

Structural Information

Molecular Formula
C27H25Br2N5O2S
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N/N=C/C4=C(C(=CC(=C4)Br)Br)O
InChI
InChI=1S/C27H25Br2N5O2S/c1-27(2,3)19-11-9-17(10-12-19)25-32-33-26(34(25)21-7-5-4-6-8-21)37-16-23(35)31-30-15-18-13-20(28)14-22(29)24(18)36/h4-15,36H,16H2,1-3H3,(H,31,35)/b30-15+
InChIKey
FFXQJCSNVJTMHI-FJEPWZHXSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.0096 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.01688 205.3
[M+Na]+ 663.99882 213.4
[M-H]- 640.00232 216.2
[M+NH4]+ 659.04342 211.7
[M+K]+ 679.97276 196.5
[M+H-H2O]+ 624.00686 210.3
[M+HCOO]- 686.00780 214.4
[M+CH3COO]- 700.02345 253.0
[M+Na-2H]- 661.98427 207.0
[M]+ 641.00905 241.7
[M]- 641.01015 241.7
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.