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 197.3
[M+Na]+ 432.16424 203.6
[M-H]- 408.16774 205.9
[M+NH4]+ 427.20884 205.6
[M+K]+ 448.13818 194.7
[M+H-H2O]+ 392.17228 191.6
[M+HCOO]- 454.17322 220.5
[M+CH3COO]- 468.18887 223.9
[M+Na-2H]- 430.14969 202.4
[M]+ 409.17447 197.8
[M]- 409.17557 197.8
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.