CID 5745573

4-(4,5-dihydro-5,5-dimethyl-1-(2-pyridinyl)-1h-pyrazol-3-yl)-3-hydroxy-2(5h)-furanone

Structural Information

Molecular Formula
C14H15N3O3
SMILES
CC1(C/C(=C\2/COC(=O)C2=O)/NN1C3=CC=CC=N3)C
InChI
InChI=1S/C14H15N3O3/c1-14(2)7-10(9-8-20-13(19)12(9)18)16-17(14)11-5-3-4-6-15-11/h3-6,16H,7-8H2,1-2H3/b10-9+
InChIKey
DAOGZNBRXFNGQI-MDZDMXLPSA-N
Compound name
(4E)-4-(5,5-dimethyl-1-pyridin-2-ylpyrazolidin-3-ylidene)oxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.11133 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.118606 161.2
[M+Na]+ 296.100548 169.8
[M-H]- 272.104054 167.0
[M+NH4]+ 291.145153 176.7
[M+K]+ 312.074488 166.4
[M+H-H2O]+ 256.108590 153.4
[M+HCOO]- 318.109531 177.6
[M+CH3COO]- 332.125181 172.5
[M+Na-2H]- 294.085996 160.6
[M]+ 273.11078142 158.0
[M]- 273.11187858 158.0
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.