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]+ 351.133926 182.4
[M+Na]+ 373.115868 190.8
[M-H]- 349.119374 189.1
[M+NH4]+ 368.160473 193.8
[M+K]+ 389.089808 185.4
[M+H-H2O]+ 333.123910 173.0
[M+HCOO]- 395.124851 201.6
[M+CH3COO]- 409.140501 210.5
[M+Na-2H]- 371.101316 181.0
[M]+ 350.12610142 184.2
[M]- 350.12719858 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.