CID 369706

Nsc641753

Structural Information

Molecular Formula
C21H18ClN5O4
SMILES
CC1=C(C(=NN1C(=O)CC(=O)NC2=CC=C(C=C2)Cl)C)N=NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H18ClN5O4/c1-12-20(25-24-17-6-4-3-5-16(17)21(30)31)13(2)27(26-12)19(29)11-18(28)23-15-9-7-14(22)8-10-15/h3-10H,11H2,1-2H3,(H,23,28)(H,30,31)
InChIKey
IISKFTLOZHCANH-UHFFFAOYSA-N
Compound name
2-[[1-[3-(4-chloroanilino)-3-oxopropanoyl]-3,5-dimethylpyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.10474 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.11202 203.1
[M+Na]+ 462.09396 210.3
[M-H]- 438.09746 212.7
[M+NH4]+ 457.13856 211.9
[M+K]+ 478.06790 205.7
[M+H-H2O]+ 422.10200 192.7
[M+HCOO]- 484.10294 223.0
[M+CH3COO]- 498.11859 237.3
[M+Na-2H]- 460.07941 202.5
[M]+ 439.10419 208.7
[M]- 439.10529 208.7
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.