CID 387761

Nsc681815

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=C3)Cl
InChI
InChI=1S/C20H16ClN5O5/c1-11-18(24-23-14-7-5-12(6-8-14)20(30)31)19(29)26(25-11)17(28)10-16(27)22-15-4-2-3-13(21)9-15/h2-9,18H,10H2,1H3,(H,22,27)(H,30,31)
InChIKey
YJSUCHPDXXJAHQ-UHFFFAOYSA-N
Compound name
4-[[1-[3-(3-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]+ 442.091256 200.3
[M+Na]+ 464.073198 207.0
[M-H]- 440.076704 209.8
[M+NH4]+ 459.117803 208.8
[M+K]+ 480.047138 203.0
[M+H-H2O]+ 424.081240 190.2
[M+HCOO]- 486.082181 219.6
[M+CH3COO]- 500.097831 236.4
[M+Na-2H]- 462.058646 199.6
[M]+ 441.08343142 204.9
[M]- 441.08452858 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.