CID 44139

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

Structural Information

Molecular Formula
C14H15N3O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OC
InChI
InChI=1S/C14H15N3O4/c1-9-11(15-12(18)14(20)21-3)13(19)17(16(9)2)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,18)
InChIKey
QIXNGEWWZDHCDF-UHFFFAOYSA-N
Compound name
methyl 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

289.10626 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.11354 163.5
[M+Na]+ 312.09548 172.8
[M-H]- 288.09898 169.0
[M+NH4]+ 307.14008 178.3
[M+K]+ 328.06942 170.4
[M+H-H2O]+ 272.10352 155.3
[M+HCOO]- 334.10446 186.5
[M+CH3COO]- 348.12011 202.7
[M+Na-2H]- 310.08093 164.6
[M]+ 289.10571 167.4
[M]- 289.10681 167.4
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.