CID 467554

1-(beta-hydroxyethyl)-3-methyl-4-[(2,4-dihydro-4-phenyl-3h-1,2,4-triazole-3-one-5-yl)phenylhydrazone]-2-pyrazoline-5-one

Structural Information

Molecular Formula
C20H19N7O3
SMILES
CC1=C(C(=O)N(N1)CCO)N=NC2=CC=C(C=C2)C3=NNC(=O)N3C4=CC=CC=C4
InChI
InChI=1S/C20H19N7O3/c1-13-17(19(29)26(25-13)11-12-28)22-21-15-9-7-14(8-10-15)18-23-24-20(30)27(18)16-5-3-2-4-6-16/h2-10,25,28H,11-12H2,1H3,(H,24,30)
InChIKey
UNIWUEJSLZSNHA-UHFFFAOYSA-N
Compound name
3-[4-[[2-(2-hydroxyethyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]-4-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.15494 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.16222 192.7
[M+Na]+ 428.14416 202.9
[M-H]- 404.14766 200.8
[M+NH4]+ 423.18876 198.9
[M+K]+ 444.11810 195.2
[M+H-H2O]+ 388.15220 180.9
[M+HCOO]- 450.15314 215.2
[M+CH3COO]- 464.16879 202.2
[M+Na-2H]- 426.12961 194.3
[M]+ 405.15439 195.4
[M]- 405.15549 195.4
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.