CID 372603

Nsc647964

Structural Information

Molecular Formula
C31H24N6O4
SMILES
CC1=CC=C(C=C1)NC(=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/C31H24N6O4/c1-21-16-18-24(19-17-21)32-27(38)20-28(39)36-31(23-12-6-3-7-13-23)30(29(35-36)22-10-4-2-5-11-22)34-33-25-14-8-9-15-26(25)37(40)41/h2-19H,20H2,1H3,(H,32,38)
InChIKey
LZYQOVFIHFINLY-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-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

544.1859 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.19318 229.0
[M+Na]+ 567.17512 230.1
[M-H]- 543.17862 244.1
[M+NH4]+ 562.21972 230.0
[M+K]+ 583.14906 220.7
[M+H-H2O]+ 527.18316 218.0
[M+HCOO]- 589.18410 253.7
[M+CH3COO]- 603.19975 253.2
[M+Na-2H]- 565.16057 232.5
[M]+ 544.18535 227.9
[M]- 544.18645 227.9
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.