CID 6075119

4-(4-methoxy-benzylidene)-5-methyl-2-(4-nitro-benzoyl)-2,4-dihydro-pyrazol-3-one

Structural Information

Molecular Formula
C19H15N3O5
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=C(C=C2)OC)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O5/c1-12-17(11-13-3-9-16(27-2)10-4-13)19(24)21(20-12)18(23)14-5-7-15(8-6-14)22(25)26/h3-11H,1-2H3/b17-11-
InChIKey
ZXOCFPXPQJNRMM-BOPFTXTBSA-N
Compound name
(4Z)-4-[(4-methoxyphenyl)methylidene]-5-methyl-2-(4-nitrobenzoyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.10117 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.10845 184.6
[M+Na]+ 388.09039 191.5
[M-H]- 364.09389 192.6
[M+NH4]+ 383.13499 194.7
[M+K]+ 404.06433 183.0
[M+H-H2O]+ 348.09843 179.1
[M+HCOO]- 410.09937 206.1
[M+CH3COO]- 424.11502 208.8
[M+Na-2H]- 386.07584 186.4
[M]+ 365.10062 184.6
[M]- 365.10172 184.6
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.