CID 9689892

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

Structural Information

Molecular Formula
C19H18BrN5O2S
SMILES
CC(=C)CN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CO2)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H18BrN5O2S/c1-13(2)11-25-18(14-5-7-15(20)8-6-14)23-24-19(25)28-12-17(26)22-21-10-16-4-3-9-27-16/h3-10H,1,11-12H2,2H3,(H,22,26)/b21-10+
InChIKey
GSPCZOYKAJWAAM-UFFVCSGVSA-N
Compound name
2-[[5-(4-bromophenyl)-4-(2-methylprop-2-enyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-furan-2-ylmethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

459.03647 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.04375 194.0
[M+Na]+ 482.02569 196.0
[M+NH4]+ 477.07029 195.8
[M+K]+ 497.99963 197.5
[M-H]- 458.02919 197.0
[M+Na-2H]- 480.01114 197.1
[M]+ 459.03592 194.1
[M]- 459.03702 194.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.