CID 44144

62707-53-3

Structural Information

Molecular Formula
C20H19N3O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C20H19N3O4/c1-14-17(19(25)23(22(14)2)16-11-7-4-8-12-16)21-18(24)20(26)27-13-15-9-5-3-6-10-15/h3-12H,13H2,1-2H3,(H,21,24)
InChIKey
IFXWTVKUPHOVPV-UHFFFAOYSA-N
Compound name
benzyl 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

365.13754 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.14482 185.4
[M+Na]+ 388.12676 193.0
[M-H]- 364.13026 193.5
[M+NH4]+ 383.17136 196.3
[M+K]+ 404.10070 188.9
[M+H-H2O]+ 348.13480 175.2
[M+HCOO]- 410.13574 207.5
[M+CH3COO]- 424.15139 216.7
[M+Na-2H]- 386.11221 185.6
[M]+ 365.13699 188.6
[M]- 365.13809 188.6
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.