CID 71757392

3-tert-butyl-4-(chloromethylidene)-1-phenyl-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C14H15ClN2O
SMILES
CC(C)(C)C\1=NN(C(=O)/C1=C/Cl)C2=CC=CC=C2
InChI
InChI=1S/C14H15ClN2O/c1-14(2,3)12-11(9-15)13(18)17(16-12)10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9+
InChIKey
BMRIJZWSHNNJQT-PKNBQFBNSA-N
Compound name
(4E)-5-tert-butyl-4-(chloromethylidene)-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.08728 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.09456 160.9
[M+Na]+ 285.07650 171.1
[M-H]- 261.08000 165.4
[M+NH4]+ 280.12110 178.2
[M+K]+ 301.05044 165.3
[M+H-H2O]+ 245.08454 153.7
[M+HCOO]- 307.08548 176.3
[M+CH3COO]- 321.10113 194.1
[M+Na-2H]- 283.06195 163.4
[M]+ 262.08673 162.8
[M]- 262.08783 162.8
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.