CID 6328570

C.i. acid yellow 218

Structural Information

Molecular Formula
C29H37Cl2N5O9S2
SMILES
CCCCCCCCCCCCOC(=O)NC1=CC(=C(C=C1)S(=O)(=O)O)N=NC2C(=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/h13-14,16-18,27H,3-12,15H2,1-2H3,(H,32,38)(H,39,40,41)(H,42,43,44)
InChIKey
YVZIKAFWVRGMOX-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[4-[[5-(dodecoxycarbonylamino)-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.141 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.14828 262.3
[M+Na]+ 756.13022 264.7
[M-H]- 732.13372 268.6
[M+NH4]+ 751.17482 260.1
[M+K]+ 772.10416 259.2
[M+H-H2O]+ 716.13826 254.8
[M+HCOO]- 778.13920 262.0
[M+CH3COO]- 792.15485 279.2
[M+Na-2H]- 754.11567 261.9
[M]+ 733.14045 276.3
[M]- 733.14155 276.3
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.