CID 135499341

Nsc652197

Structural Information

Molecular Formula
C20H18N2O4
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC(=C(C=C2)O)OC)C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O4/c1-13-16(10-15-8-9-17(23)18(11-15)26-2)20(25)22(21-13)19(24)12-14-6-4-3-5-7-14/h3-11,23H,12H2,1-2H3/b16-10-
InChIKey
NYWQZMIMTHVOQS-YBEGLDIGSA-N
Compound name
(4Z)-4-[(4-hydroxy-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

350.12665 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13393 182.4
[M+Na]+ 373.11587 190.8
[M-H]- 349.11937 189.1
[M+NH4]+ 368.16047 193.8
[M+K]+ 389.08981 185.4
[M+H-H2O]+ 333.12391 173.0
[M+HCOO]- 395.12485 201.6
[M+CH3COO]- 409.14050 210.5
[M+Na-2H]- 371.10132 181.0
[M]+ 350.12610 184.2
[M]- 350.12720 184.2
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.