CID 5361308

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

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CC1/C(=C\2/CC(N(N2)C3=CC=CC=C3)(C)C)/C(=O)C(=O)O1
InChI
InChI=1S/C16H18N2O3/c1-10-13(14(19)15(20)21-10)12-9-16(2,3)18(17-12)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3/b13-12+
InChIKey
KGWOUBIPEMXLIO-OUKQBFOZSA-N
Compound name
(4E)-4-(5,5-dimethyl-1-phenylpyrazolidin-3-ylidene)-5-methyloxolane-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.13174 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13902 165.0
[M+Na]+ 309.12096 173.8
[M-H]- 285.12446 172.3
[M+NH4]+ 304.16556 181.8
[M+K]+ 325.09490 170.0
[M+H-H2O]+ 269.12900 158.4
[M+HCOO]- 331.12994 182.2
[M+CH3COO]- 345.14559 197.0
[M+Na-2H]- 307.10641 163.2
[M]+ 286.13119 162.5
[M]- 286.13229 162.5
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.