CID 383189

Nsc671310

Structural Information

Molecular Formula
C31H22ClN5O4
SMILES
C1=CC=C(C=C1)C2=C(C(=NN2C(=O)CC(=O)NC3=CC=C(C=C3)Cl)C4=CC=CC=C4)N=NC5=CC=CC=C5C(=O)O
InChI
InChI=1S/C31H22ClN5O4/c32-22-15-17-23(18-16-22)33-26(38)19-27(39)37-30(21-11-5-2-6-12-21)29(28(36-37)20-9-3-1-4-10-20)35-34-25-14-8-7-13-24(25)31(40)41/h1-18H,19H2,(H,33,38)(H,40,41)
InChIKey
DKHWWLRHWKHLRD-UHFFFAOYSA-N
Compound name
2-[[1-[3-(4-chloroanilino)-3-oxopropanoyl]-3,5-diphenylpyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.13605 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.14333 232.9
[M+Na]+ 586.12527 237.4
[M-H]- 562.12877 247.3
[M+NH4]+ 581.16987 234.9
[M+K]+ 602.09921 230.9
[M+H-H2O]+ 546.13331 219.1
[M+HCOO]- 608.13425 251.1
[M+CH3COO]- 622.14990 239.3
[M+Na-2H]- 584.11072 232.3
[M]+ 563.13550 236.6
[M]- 563.13660 236.6
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.