CID 3037967

3-methyl-1-phenyl-4-(piperidinomethylene)-2-pyrazolin-5-one

Structural Information

Molecular Formula
C16H19N3O
SMILES
CC\1=NN(C(=O)/C1=C/N2CCCCC2)C3=CC=CC=C3
InChI
InChI=1S/C16H19N3O/c1-13-15(12-18-10-6-3-7-11-18)16(20)19(17-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3/b15-12+
InChIKey
CPRWWCPKEGAJNJ-NTCAYCPXSA-N
Compound name
(4E)-5-methyl-2-phenyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.1528 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.16008 165.4
[M+Na]+ 292.14202 171.7
[M-H]- 268.14552 170.4
[M+NH4]+ 287.18662 179.0
[M+K]+ 308.11596 166.4
[M+H-H2O]+ 252.15006 154.9
[M+HCOO]- 314.15100 182.0
[M+CH3COO]- 328.16665 175.5
[M+Na-2H]- 290.12747 165.5
[M]+ 269.15225 160.2
[M]- 269.15335 160.2
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

No patent data available for this compound.