CID 135565364

Acid yellow 218

Structural Information

Molecular Formula
C29H37Cl2N5O9S2
SMILES
CCCCCCCCCCCCOC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2=C(NN(C2=O)C3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C29H37Cl2N5O9S2/c1-3-4-5-6-7-8-9-10-11-12-15-45-29(38)32-20-13-14-25(46(39,40)41)23(16-20)33-34-27-19(2)35-36(28(27)37)24-17-22(31)26(18-21(24)30)47(42,43)44/h13-14,16-18,35H,3-12,15H2,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)
InChIKey
RAYAALHEJQDICV-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-(dodecoxycarbonylamino)-2-sulfophenyl]diazenyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.141 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.14828 261.4
[M+Na]+ 756.13022 264.1
[M-H]- 732.13372 266.9
[M+NH4]+ 751.17482 258.6
[M+K]+ 772.10416 257.9
[M+H-H2O]+ 716.13826 254.0
[M+HCOO]- 778.13920 261.0
[M+CH3COO]- 792.15485 277.2
[M+Na-2H]- 754.11567 261.4
[M]+ 733.14045 274.9
[M]- 733.14155 274.9
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.