CID 5467433

Nsc652198

Structural Information

Molecular Formula
C21H20N2O4
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=C(C=C2)OC)OC)C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C21H20N2O4/c1-14-17(11-16-9-10-18(26-2)19(12-16)27-3)21(25)23(22-14)20(24)13-15-7-5-4-6-8-15/h4-12H,13H2,1-3H3/b17-11-
InChIKey
AWHMCSBDKXWJBK-BOPFTXTBSA-N
Compound name
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(2-phenylacetyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1423 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14958 186.5
[M+Na]+ 387.13152 194.8
[M-H]- 363.13502 194.3
[M+NH4]+ 382.17612 198.0
[M+K]+ 403.10546 190.0
[M+H-H2O]+ 347.13956 176.5
[M+HCOO]- 409.14050 206.8
[M+CH3COO]- 423.15615 215.7
[M+Na-2H]- 385.11697 184.9
[M]+ 364.14175 190.4
[M]- 364.14285 190.4
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.