CID 162345599

Ns00133345

Structural Information

Molecular Formula
C13H15ClN2O2
SMILES
CC(C)C1(C(=CO)NN(C1=O)C2=CC=CC=C2)Cl
InChI
InChI=1S/C13H15ClN2O2/c1-9(2)13(14)11(8-17)15-16(12(13)18)10-6-4-3-5-7-10/h3-9,15,17H,1-2H3
InChIKey
WXMKFDQWFHXRDZ-UHFFFAOYSA-N
Compound name
4-chloro-5-(hydroxymethylidene)-2-phenyl-4-propan-2-ylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0822 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.089476 158.9
[M+Na]+ 289.071418 167.6
[M-H]- 265.074924 160.5
[M+NH4]+ 284.116023 176.2
[M+K]+ 305.045358 161.5
[M+H-H2O]+ 249.079460 152.8
[M+HCOO]- 311.080401 171.1
[M+CH3COO]- 325.096051 189.3
[M+Na-2H]- 287.056866 159.5
[M]+ 266.08165142 157.0
[M]- 266.08274858 157.0
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.