CID 387759

Nsc681813

Structural Information

Molecular Formula
C20H17N5O5
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)O)C(=O)CC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C20H17N5O5/c1-12-18(23-22-15-9-7-13(8-10-15)20(29)30)19(28)25(24-12)17(27)11-16(26)21-14-5-3-2-4-6-14/h2-10,18H,11H2,1H3,(H,21,26)(H,29,30)
InChIKey
MVQTXYTUVHSXSU-UHFFFAOYSA-N
Compound name
4-[[1-(3-anilino-3-oxopropanoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.12296 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13024 192.3
[M+Na]+ 430.11218 197.3
[M-H]- 406.11568 201.5
[M+NH4]+ 425.15678 200.8
[M+K]+ 446.08612 194.7
[M+H-H2O]+ 390.12022 181.3
[M+HCOO]- 452.12116 216.1
[M+CH3COO]- 466.13681 231.7
[M+Na-2H]- 428.09763 192.8
[M]+ 407.12241 194.0
[M]- 407.12351 194.0
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.