CID 3008298

1-(furan-2-carbonyl)-5-methyl-2-(3-nitrophenyl)pyrazol-3-one

Structural Information

Molecular Formula
C15H11N3O5
SMILES
CC1=CC(=O)N(N1C(=O)C2=CC=CO2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O5/c1-10-8-14(19)17(11-4-2-5-12(9-11)18(21)22)16(10)15(20)13-6-3-7-23-13/h2-9H,1H3
InChIKey
KESRUIHXNSMNLQ-UHFFFAOYSA-N
Compound name
1-(furan-2-carbonyl)-5-methyl-2-(3-nitrophenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0699 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07718 167.4
[M+Na]+ 336.05912 176.7
[M-H]- 312.06262 177.5
[M+NH4]+ 331.10372 180.4
[M+K]+ 352.03306 170.5
[M+H-H2O]+ 296.06716 163.6
[M+HCOO]- 358.06810 192.8
[M+CH3COO]- 372.08375 197.0
[M+Na-2H]- 334.04457 171.8
[M]+ 313.06935 170.7
[M]- 313.07045 170.7
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.