CID 5915672

Nsc652181

Structural Information

Molecular Formula
C16H12N2O4
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=CO2)C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C16H12N2O4/c1-10-13(9-11-5-4-8-22-11)16(21)18(17-10)15(20)12-6-2-3-7-14(12)19/h2-9,19H,1H3/b13-9-
InChIKey
IYHBAPMFSNXVAJ-LCYFTJDESA-N
Compound name
(4Z)-4-(furan-2-ylmethylidene)-2-(2-hydroxybenzoyl)-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.0797 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 165.7
[M+Na]+ 319.06892 175.0
[M-H]- 295.07242 173.7
[M+NH4]+ 314.11352 179.8
[M+K]+ 335.04286 171.8
[M+H-H2O]+ 279.07696 158.2
[M+HCOO]- 341.07790 186.3
[M+CH3COO]- 355.09355 197.6
[M+Na-2H]- 317.05437 165.0
[M]+ 296.07915 167.4
[M]- 296.08025 167.4
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.