CID 9613355

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

Structural Information

Molecular Formula
C21H19BrN6O3S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H19BrN6O3S/c1-14(2)12-27-20(16-6-8-17(22)9-7-16)25-26-21(27)32-13-19(29)24-23-11-15-4-3-5-18(10-15)28(30)31/h3-11H,1,12-13H2,2H3,(H,24,29)/b23-11+
InChIKey
XNDIJYAQOSPPNZ-FOKLQQMPSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.0423 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.04958 200.7
[M+Na]+ 537.03152 208.1
[M-H]- 513.03502 210.5
[M+NH4]+ 532.07612 208.4
[M+K]+ 553.00546 190.1
[M+H-H2O]+ 497.03956 199.8
[M+HCOO]- 559.04050 216.8
[M+CH3COO]- 573.05615 234.5
[M+Na-2H]- 535.01697 204.3
[M]+ 514.04175 220.6
[M]- 514.04285 220.6
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.