CID 5467430

Nsc652195

Structural Information

Molecular Formula
C19H15N3O4
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C19H15N3O4/c1-13-17(11-15-7-9-16(10-8-15)22(25)26)19(24)21(20-13)18(23)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b17-11-
InChIKey
UUPIMSQGFPXGIU-BOPFTXTBSA-N
Compound name
(4Z)-5-methyl-4-[(4-nitrophenyl)methylidene]-2-(2-phenylacetyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

349.10626 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11354 182.0
[M+Na]+ 372.09548 188.3
[M-H]- 348.09898 189.7
[M+NH4]+ 367.14008 192.6
[M+K]+ 388.06942 179.1
[M+H-H2O]+ 332.10352 176.4
[M+HCOO]- 394.10446 203.4
[M+CH3COO]- 408.12011 205.4
[M+Na-2H]- 370.08093 184.1
[M]+ 349.10571 180.3
[M]- 349.10681 180.3
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

patents stripe