CID 372604

Nsc647965

Structural Information

Molecular Formula
C31H24N6O5
SMILES
COC1=CC=CC=C1NC(=O)CC(=O)N2C(=C(C(=N2)C3=CC=CC=C3)N=NC4=CC=CC=C4[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C31H24N6O5/c1-42-26-19-11-9-17-24(26)32-27(38)20-28(39)36-31(22-14-6-3-7-15-22)30(29(35-36)21-12-4-2-5-13-21)34-33-23-16-8-10-18-25(23)37(40)41/h2-19H,20H2,1H3,(H,32,38)
InChIKey
LLQYRHHJXMFUCP-UHFFFAOYSA-N
Compound name
N-(2-methoxyphenyl)-3-[4-[(2-nitrophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-3-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.18085 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.18813 230.8
[M+Na]+ 583.17007 231.5
[M-H]- 559.17357 246.0
[M+NH4]+ 578.21467 231.1
[M+K]+ 599.14401 223.0
[M+H-H2O]+ 543.17811 219.6
[M+HCOO]- 605.17905 255.6
[M+CH3COO]- 619.19470 255.3
[M+Na-2H]- 581.15552 234.7
[M]+ 560.18030 230.9
[M]- 560.18140 230.9
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.