CID 44141

62707-50-0

Structural Information

Molecular Formula
C16H19N3O4
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)OC(C)C
InChI
InChI=1S/C16H19N3O4/c1-10(2)23-16(22)14(20)17-13-11(3)18(4)19(15(13)21)12-8-6-5-7-9-12/h5-10H,1-4H3,(H,17,20)
InChIKey
WGEHKKXFRLSJAK-UHFFFAOYSA-N
Compound name
propan-2-yl 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

317.13754 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14482 172.3
[M+Na]+ 340.12676 180.4
[M-H]- 316.13026 177.6
[M+NH4]+ 335.17136 185.9
[M+K]+ 356.10070 178.2
[M+H-H2O]+ 300.13480 163.9
[M+HCOO]- 362.13574 193.7
[M+CH3COO]- 376.15139 209.6
[M+Na-2H]- 338.11221 171.3
[M]+ 317.13699 176.3
[M]- 317.13809 176.3
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.