CID 135849781

Dtxsid201340473

Structural Information

Molecular Formula
C21H23N5O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C(=CC(=C3)CC(C)(C)C)[N+](=O)[O-])O
InChI
InChI=1S/C21H23N5O4/c1-13-18(20(28)25(24-13)15-8-6-5-7-9-15)23-22-16-10-14(12-21(2,3)4)11-17(19(16)27)26(29)30/h5-11,24,27H,12H2,1-4H3
InChIKey
FCFOTWQJPMQPAF-UHFFFAOYSA-N
Compound name
4-[[5-(2,2-dimethylpropyl)-2-hydroxy-3-nitrophenyl]diazenyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17502 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18230 195.8
[M+Na]+ 432.16424 208.4
[M+NH4]+ 427.20884 200.2
[M+K]+ 448.13818 207.4
[M-H]- 408.16774 201.2
[M+Na-2H]- 430.14969 202.8
[M]+ 409.17447 198.8
[M]- 409.17557 198.8
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.