CID 5852296

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

Structural Information

Molecular Formula
C22H21BrClN5OS
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C(\C)/C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H21BrClN5OS/c1-14(2)12-29-21(17-4-8-18(23)9-5-17)27-28-22(29)31-13-20(30)26-25-15(3)16-6-10-19(24)11-7-16/h4-11H,1,12-13H2,2-3H3,(H,26,30)/b25-15+
InChIKey
JLGOOYNAYYAFCY-MFKUBSTISA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-1-(4-chlorophenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.0339 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.04118 202.3
[M+Na]+ 540.02312 212.9
[M-H]- 516.02662 212.3
[M+NH4]+ 535.06772 212.3
[M+K]+ 555.99706 197.3
[M+H-H2O]+ 500.03116 198.9
[M+HCOO]- 562.03210 212.3
[M+CH3COO]- 576.04775 240.3
[M+Na-2H]- 538.00857 201.5
[M]+ 517.03335 226.1
[M]- 517.03445 226.1
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.