CID 56871

Sc 246

Structural Information

Molecular Formula
C22H22N4O7
SMILES
CCCOC(=O)C1=C(C(=CC(=C1)C(=O)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C)[N+](=O)[O-])O
InChI
InChI=1S/C22H22N4O7/c1-4-10-33-22(30)16-11-14(12-17(19(16)27)26(31)32)20(28)23-18-13(2)24(3)25(21(18)29)15-8-6-5-7-9-15/h5-9,11-12,27H,4,10H2,1-3H3,(H,23,28)
InChIKey
AOOLJUYMLKYKFS-UHFFFAOYSA-N
Compound name
propyl 5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]-2-hydroxy-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

454.14883 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 204.9
[M+Na]+ 477.13805 216.4
[M+NH4]+ 472.18265 207.1
[M+K]+ 493.11199 217.3
[M-H]- 453.14155 208.0
[M+Na-2H]- 475.12350 208.9
[M]+ 454.14828 206.8
[M]- 454.14938 206.8
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.