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]+ 332.160476 177.2
[M+Na]+ 354.142418 185.1
[M-H]- 330.145924 182.1
[M+NH4]+ 349.187023 190.3
[M+K]+ 370.116358 182.1
[M+H-H2O]+ 314.150460 168.4
[M+HCOO]- 376.151401 199.2
[M+CH3COO]- 390.167051 211.7
[M+Na-2H]- 352.127866 176.7
[M]+ 331.15265142 182.1
[M]- 331.15374858 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.