CID 372607

Nsc647968

Structural Information

Molecular Formula
C27H18N6O3
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2C(=O)C3=CC=NC=C3)C4=CC=CC=C4)N=NC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C27H18N6O3/c34-27(21-15-17-28-18-16-21)32-26(20-9-5-2-6-10-20)25(24(31-32)19-7-3-1-4-8-19)30-29-22-11-13-23(14-12-22)33(35)36/h1-18H
InChIKey
DMHDMJPCTDUJQH-UHFFFAOYSA-N
Compound name
[4-[(4-nitrophenyl)diazenyl]-3,5-diphenylpyrazol-1-yl]-pyridin-4-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.14404 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.15132 211.1
[M+Na]+ 497.13326 214.7
[M-H]- 473.13676 225.4
[M+NH4]+ 492.17786 214.0
[M+K]+ 513.10720 204.2
[M+H-H2O]+ 457.14130 200.0
[M+HCOO]- 519.14224 235.6
[M+CH3COO]- 533.15789 237.1
[M+Na-2H]- 495.11871 217.2
[M]+ 474.14349 209.4
[M]- 474.14459 209.4
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.