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 204.5
[M+Na]+ 477.13805 209.9
[M-H]- 453.14155 211.8
[M+NH4]+ 472.18265 210.1
[M+K]+ 493.11199 202.4
[M+H-H2O]+ 437.14609 198.6
[M+HCOO]- 499.14703 225.0
[M+CH3COO]- 513.16268 227.9
[M+Na-2H]- 475.12350 204.6
[M]+ 454.14828 207.2
[M]- 454.14938 207.2
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.