CID 56870

Sc 247

Structural Information

Molecular Formula
C22H22N4O7
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC(=C(C(=C3)[N+](=O)[O-])O)C(=O)OC(C)C
InChI
InChI=1S/C22H22N4O7/c1-12(2)33-22(30)16-10-14(11-17(19(16)27)26(31)32)20(28)23-18-13(3)24(4)25(21(18)29)15-8-6-5-7-9-15/h5-12,27H,1-4H3,(H,23,28)
InChIKey
UQSOTBIHGBKCQC-UHFFFAOYSA-N
Compound name
propan-2-yl 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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 203.3
[M+Na]+ 477.13805 208.4
[M-H]- 453.14155 210.7
[M+NH4]+ 472.18265 208.8
[M+K]+ 493.11199 201.6
[M+H-H2O]+ 437.14609 197.8
[M+HCOO]- 499.14703 222.9
[M+CH3COO]- 513.16268 228.7
[M+Na-2H]- 475.12350 202.5
[M]+ 454.14828 205.5
[M]- 454.14938 205.5
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.