CID 94553

52584-47-1

Structural Information

Molecular Formula
C28H36Cl2N4O4S
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C28H36Cl2N4O4S/c1-3-4-5-6-7-8-9-10-11-12-13-21-14-16-22(17-15-21)31-32-27-20(2)33-34(28(27)35)25-18-24(30)26(19-23(25)29)39(36,37)38/h14-19,27H,3-13H2,1-2H3,(H,36,37,38)
InChIKey
SIWFBKUKQZOOAO-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[(4-dodecylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

176
Patents

594.1834 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.19068 246.3
[M+Na]+ 617.17262 257.7
[M+NH4]+ 612.21722 249.9
[M+K]+ 633.14656 248.5
[M-H]- 593.17612 249.6
[M+Na-2H]- 615.15807 250.2
[M]+ 594.18285 249.7
[M]- 594.18395 249.7
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

patents stripe