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 239.2
[M+Na]+ 772.00442 251.4
[M-H]- 748.00792 242.5
[M+NH4]+ 767.04902 246.1
[M+K]+ 787.97836 241.2
[M+H-H2O]+ 732.01246 227.1
[M+HCOO]- 794.01340 247.5
[M+CH3COO]- 808.02905 276.1
[M+Na-2H]- 769.98987 264.8
[M]+ 749.01465 284.2
[M]- 749.01575 284.2
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.