CID 2978495

102689-15-6

Structural Information

Molecular Formula
C16H20N2O2
SMILES
CC1(CC(CCO1)N2C(=O)CC(=N2)C3=CC=CC=C3)C
InChI
InChI=1S/C16H20N2O2/c1-16(2)11-13(8-9-20-16)18-15(19)10-14(17-18)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
InChIKey
DNKYSMUELKMFQG-UHFFFAOYSA-N
Compound name
2-(2,2-dimethyloxan-4-yl)-5-phenyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.15247 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.159746 163.3
[M+Na]+ 295.141688 170.3
[M-H]- 271.145194 170.8
[M+NH4]+ 290.186293 179.0
[M+K]+ 311.115628 167.7
[M+H-H2O]+ 255.149730 154.3
[M+HCOO]- 317.150671 180.5
[M+CH3COO]- 331.166321 174.6
[M+Na-2H]- 293.127136 165.4
[M]+ 272.15192142 160.8
[M]- 272.15301858 160.8
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.