CID 135666617

Einecs 279-314-7

Structural Information

Molecular Formula
C26H19N7O14S3
SMILES
CC1=NN(C(=O)C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C(=CC(=C4)S(=O)(=O)O)[N+](=O)[O-])O)S(=O)(=O)O)C5=CC=CC=C5
InChI
InChI=1S/C26H19N7O14S3/c1-12-22(26(36)32(31-12)14-5-3-2-4-6-14)29-27-17-9-15(48(39,40)41)7-13-8-20(50(45,46)47)23(25(35)21(13)17)30-28-18-10-16(49(42,43)44)11-19(24(18)34)33(37)38/h2-11,22,34-35H,1H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
HRYZWOKOEHINIF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-3-nitro-5-sulfophenyl)diazenyl]-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

749.0152 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.02248 235.6
[M+Na]+ 772.00442 243.1
[M+NH4]+ 767.04902 240.5
[M+K]+ 787.97836 241.1
[M-H]- 748.00792 234.6
[M+Na-2H]- 769.98987 259.8
[M]+ 749.01465 238.7
[M]- 749.01575 238.7
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.