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

2
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

literature stripe

Patent stripe

patents stripe