CID 574330

30707-79-0

Structural Information

Molecular Formula
C13H14N4O4
SMILES
C1COCCN1C2=NN(C(=O)C2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O4/c18-13-9-12(15-5-7-21-8-6-15)14-16(13)10-1-3-11(4-2-10)17(19)20/h1-4H,5-9H2
InChIKey
ATQHBJIOMUCHEA-UHFFFAOYSA-N
Compound name
5-morpholin-4-yl-2-(4-nitrophenyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

290.1015 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.10878 164.3
[M+Na]+ 313.09072 169.3
[M-H]- 289.09422 170.5
[M+NH4]+ 308.13532 174.4
[M+K]+ 329.06466 163.1
[M+H-H2O]+ 273.09876 158.4
[M+HCOO]- 335.09970 181.9
[M+CH3COO]- 349.11535 192.3
[M+Na-2H]- 311.07617 169.1
[M]+ 290.10095 159.1
[M]- 290.10205 159.1
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.