CID 44142

Acetic acid, ((2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1h-pyrazol-4-yl)amino)oxo-, butyl ester

Structural Information

Molecular Formula
C17H21N3O4
SMILES
CCCCOC(=O)C(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C
InChI
InChI=1S/C17H21N3O4/c1-4-5-11-24-17(23)15(21)18-14-12(2)19(3)20(16(14)22)13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H,18,21)
InChIKey
CQSLQMGVFIUXCP-UHFFFAOYSA-N
Compound name
butyl 2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1532 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 177.2
[M+Na]+ 354.14242 185.1
[M-H]- 330.14592 182.1
[M+NH4]+ 349.18702 190.3
[M+K]+ 370.11636 182.1
[M+H-H2O]+ 314.15046 168.4
[M+HCOO]- 376.15140 199.2
[M+CH3COO]- 390.16705 211.7
[M+Na-2H]- 352.12787 176.7
[M]+ 331.15265 182.1
[M]- 331.15375 182.1
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.