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
3
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]+ 750.022476 239.2
[M+Na]+ 772.004418 251.4
[M-H]- 748.007924 242.5
[M+NH4]+ 767.049023 246.1
[M+K]+ 787.978358 241.2
[M+H-H2O]+ 732.012460 227.1
[M+HCOO]- 794.013401 247.5
[M+CH3COO]- 808.029051 276.1
[M+Na-2H]- 769.989866 264.8
[M]+ 749.01465142 284.2
[M]- 749.01574858 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.