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 187.7
[M+Na]+ 475.02372 199.0
[M-H]- 451.02722 200.0
[M+NH4]+ 470.06832 195.5
[M+K]+ 490.99766 187.3
[M+H-H2O]+ 435.03176 182.3
[M+HCOO]- 497.03270 209.8
[M+CH3COO]- 511.04835 199.4
[M+Na-2H]- 473.00917 192.9
[M]+ 452.03395 208.3
[M]- 452.03505 208.3
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.