CID 389747

Nsc686344

Structural Information

Molecular Formula
C27H23N5O4
SMILES
CN1C(=O)C(C(=N1)C2=CC=CC=C2)C(C3C(=NN(C3=O)C)C4=CC=CC=C4)C5=CC=CC=C5[N+](=O)[O-]
InChI
InChI=1S/C27H23N5O4/c1-30-26(33)22(24(28-30)17-11-5-3-6-12-17)21(19-15-9-10-16-20(19)32(35)36)23-25(29-31(2)27(23)34)18-13-7-4-8-14-18/h3-16,21-23H,1-2H3
InChIKey
RKZLNEOKGFCKLH-UHFFFAOYSA-N
Compound name
2-methyl-4-[(1-methyl-5-oxo-3-phenyl-4H-pyrazol-4-yl)-(2-nitrophenyl)methyl]-5-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.17502 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.18230 215.5
[M+Na]+ 504.16424 220.1
[M-H]- 480.16774 227.4
[M+NH4]+ 499.20884 218.8
[M+K]+ 520.13818 209.5
[M+H-H2O]+ 464.17228 206.7
[M+HCOO]- 526.17322 232.4
[M+CH3COO]- 540.18887 232.9
[M+Na-2H]- 502.14969 212.8
[M]+ 481.17447 213.2
[M]- 481.17557 213.2
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.