CID 3078480

1-cyclohexylcarbonyl-5-phenyl-2-pyrazoline

Structural Information

Molecular Formula
C16H20N2O
SMILES
C1CCC(CC1)C(=O)N2C(CC=N2)C3=CC=CC=C3
InChI
InChI=1S/C16H20N2O/c19-16(14-9-5-2-6-10-14)18-15(11-12-17-18)13-7-3-1-4-8-13/h1,3-4,7-8,12,14-15H,2,5-6,9-11H2
InChIKey
MUQJZMRWJDLBIO-UHFFFAOYSA-N
Compound name
cyclohexyl-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

256.15756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.16484 161.4
[M+Na]+ 279.14678 165.1
[M-H]- 255.15028 167.1
[M+NH4]+ 274.19138 176.3
[M+K]+ 295.12072 161.2
[M+H-H2O]+ 239.15482 151.4
[M+HCOO]- 301.15576 178.2
[M+CH3COO]- 315.17141 171.3
[M+Na-2H]- 277.13223 161.9
[M]+ 256.15701 154.9
[M]- 256.15811 154.9
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