CID 5467435

Nsc652200

Structural Information

Molecular Formula
C17H14N2O3
SMILES
CC\1=NN(C(=O)/C1=C\C2=CC=CO2)C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C17H14N2O3/c1-12-15(11-14-8-5-9-22-14)17(21)19(18-12)16(20)10-13-6-3-2-4-7-13/h2-9,11H,10H2,1H3/b15-11-
InChIKey
OMOHSILMBNIQKR-PTNGSMBKSA-N
Compound name
(4Z)-4-(furan-2-ylmethylidene)-5-methyl-2-(2-phenylacetyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.10043 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 167.3
[M+Na]+ 317.08965 175.9
[M-H]- 293.09315 175.9
[M+NH4]+ 312.13425 181.9
[M+K]+ 333.06359 172.6
[M+H-H2O]+ 277.09769 159.0
[M+HCOO]- 339.09863 188.8
[M+CH3COO]- 353.11428 199.4
[M+Na-2H]- 315.07510 166.9
[M]+ 294.09988 169.2
[M]- 294.10098 169.2
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.