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]+ 365.149576 186.5
[M+Na]+ 387.131518 194.8
[M-H]- 363.135024 194.3
[M+NH4]+ 382.176123 198.0
[M+K]+ 403.105458 190.0
[M+H-H2O]+ 347.139560 176.5
[M+HCOO]- 409.140501 206.8
[M+CH3COO]- 423.156151 215.7
[M+Na-2H]- 385.116966 184.9
[M]+ 364.14175142 190.4
[M]- 364.14284858 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.