CID 467549

Chembl3759485

Structural Information

Molecular Formula
C18H15N7O2
SMILES
CC1=C(C(=O)NN1)N=NC2=CC=C(C=C2)C3=NNC(=O)N3C4=CC=CC=C4
InChI
InChI=1S/C18H15N7O2/c1-11-15(17(26)23-19-11)21-20-13-9-7-12(8-10-13)16-22-24-18(27)25(16)14-5-3-2-4-6-14/h2-10H,1H3,(H,24,27)(H2,19,23,26)
InChIKey
MAKDXPLLZNNSJN-UHFFFAOYSA-N
Compound name
3-[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)diazenyl]phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.12872 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.13600 181.1
[M+Na]+ 384.11794 191.8
[M-H]- 360.12144 189.0
[M+NH4]+ 379.16254 189.0
[M+K]+ 400.09188 183.6
[M+H-H2O]+ 344.12598 169.5
[M+HCOO]- 406.12692 204.2
[M+CH3COO]- 420.14257 191.3
[M+Na-2H]- 382.10339 184.3
[M]+ 361.12817 181.5
[M]- 361.12927 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.