CID 6445189

Brn 0842734

Structural Information

Molecular Formula
C19H15N3O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O4/c1-13-17(19(24)21(20-13)15-5-3-2-4-6-15)11-12-18(23)14-7-9-16(10-8-14)22(25)26/h2-12,20H,1H3/b12-11+
InChIKey
GJPXNIMNVCKWBB-VAWYXSNFSA-N
Compound name
5-methyl-4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.10626 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11354 179.7
[M+Na]+ 372.09548 194.0
[M+NH4]+ 367.14008 184.9
[M+K]+ 388.06942 191.9
[M-H]- 348.09898 184.0
[M+Na-2H]- 370.08093 187.1
[M]+ 349.10571 182.6
[M]- 349.10681 182.6
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.