CID 5467438

Nsc652204

Structural Information

Molecular Formula
C20H18N2O3
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=CC=C2)OC)C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O3/c1-14-18(12-16-9-6-10-17(11-16)25-2)20(24)22(21-14)19(23)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3/b18-12-
InChIKey
QXBSOYGWZPWBRH-PDGQHHTCSA-N
Compound name
(4Z)-4-[(3-methoxyphenyl)methylidene]-5-methyl-2-(2-phenylacetyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.13174 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13902 179.4
[M+Na]+ 357.12096 187.6
[M-H]- 333.12446 187.0
[M+NH4]+ 352.16556 192.0
[M+K]+ 373.09490 182.2
[M+H-H2O]+ 317.12900 169.5
[M+HCOO]- 379.12994 199.9
[M+CH3COO]- 393.14559 209.4
[M+Na-2H]- 355.10641 178.9
[M]+ 334.13119 181.2
[M]- 334.13229 181.2
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.