CID 387760

Nsc681814

Structural Information

Molecular Formula
C20H16ClN5O5
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)O)C(=O)CC(=O)NC3=CC=CC=C3Cl
InChI
InChI=1S/C20H16ClN5O5/c1-11-18(24-23-13-8-6-12(7-9-13)20(30)31)19(29)26(25-11)17(28)10-16(27)22-15-5-3-2-4-14(15)21/h2-9,18H,10H2,1H3,(H,22,27)(H,30,31)
InChIKey
MGZMNVCGRSQUDH-UHFFFAOYSA-N
Compound name
4-[[1-[3-(2-chloroanilino)-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

441.08398 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.09126 200.3
[M+Na]+ 464.07320 207.0
[M-H]- 440.07670 209.8
[M+NH4]+ 459.11780 208.8
[M+K]+ 480.04714 203.0
[M+H-H2O]+ 424.08124 190.2
[M+HCOO]- 486.08218 219.6
[M+CH3COO]- 500.09783 236.4
[M+Na-2H]- 462.05865 199.6
[M]+ 441.08343 204.9
[M]- 441.08453 204.9
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.