CID 135499336

Nsc652179

Structural Information

Molecular Formula
C19H16N2O5
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=C(C=C2)O)OC)C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C19H16N2O5/c1-11-14(9-12-7-8-16(23)17(10-12)26-2)19(25)21(20-11)18(24)13-5-3-4-6-15(13)22/h3-10,22-23H,1-2H3/b14-9+
InChIKey
URAHCRSLMJYETI-NTEUORMPSA-N
Compound name
(4E)-2-(2-hydroxybenzoyl)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

352.10593 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 180.9
[M+Na]+ 375.09515 189.9
[M-H]- 351.09865 186.9
[M+NH4]+ 370.13975 191.7
[M+K]+ 391.06909 184.8
[M+H-H2O]+ 335.10319 172.1
[M+HCOO]- 397.10413 199.1
[M+CH3COO]- 411.11978 208.9
[M+Na-2H]- 373.08060 179.1
[M]+ 352.10538 182.5
[M]- 352.10648 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.