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]+ 290.113536 163.5
[M+Na]+ 312.095478 172.8
[M-H]- 288.098984 169.0
[M+NH4]+ 307.140083 178.3
[M+K]+ 328.069418 170.4
[M+H-H2O]+ 272.103520 155.3
[M+HCOO]- 334.104461 186.5
[M+CH3COO]- 348.120111 202.7
[M+Na-2H]- 310.080926 164.6
[M]+ 289.10571142 167.4
[M]- 289.10680858 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.