CID 5351408

Nsc652174

Structural Information

Molecular Formula
C19H16N2O4
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)OC)C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C19H16N2O4/c1-12-16(11-13-7-9-14(25-2)10-8-13)19(24)21(20-12)18(23)15-5-3-4-6-17(15)22/h3-11,22H,1-2H3/b16-11+
InChIKey
LZEFZWQMDTZXAX-LFIBNONCSA-N
Compound name
(4E)-2-(2-hydroxybenzoyl)-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.111 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.11828 177.9
[M+Na]+ 359.10022 186.8
[M-H]- 335.10372 184.8
[M+NH4]+ 354.14482 189.9
[M+K]+ 375.07416 181.6
[M+H-H2O]+ 319.10826 168.7
[M+HCOO]- 381.10920 197.5
[M+CH3COO]- 395.12485 207.5
[M+Na-2H]- 357.08567 177.0
[M]+ 336.11045 179.4
[M]- 336.11155 179.4
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.