CID 9649322

1-(4-amino-1,2,5-oxadiazol-3-yl)-n'-[(e)-(3-bromophenyl)methylidene]-4-phenyl-1h-1,2,3-triazole-5-carbohydrazide

Structural Information

Molecular Formula
C18H13BrN8O2
SMILES
C1=CC=C(C=C1)C2=C(N(N=N2)C3=NON=C3N)C(=O)N/N=C/C4=CC(=CC=C4)Br
InChI
InChI=1S/C18H13BrN8O2/c19-13-8-4-5-11(9-13)10-21-23-18(28)15-14(12-6-2-1-3-7-12)22-26-27(15)17-16(20)24-29-25-17/h1-10H,(H2,20,24)(H,23,28)/b21-10+
InChIKey
NMEGYRRXLXVJFG-UFFVCSGVSA-N
Compound name
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(3-bromophenyl)methylideneamino]-5-phenyltriazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0345 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.04178 200.8
[M+Na]+ 475.02372 204.7
[M+NH4]+ 470.06832 201.7
[M+K]+ 490.99766 208.0
[M-H]- 451.02722 205.2
[M+Na-2H]- 473.00917 206.0
[M]+ 452.03395 201.2
[M]- 452.03505 201.2
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.