CID 135666446

67786-07-6

Structural Information

Molecular Formula
C22H16N6O12S3
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O
InChI
InChI=1S/C22H16N6O12S3/c23-19-18-11(8-16(42(35,36)37)20(19)26-24-12-4-6-14(7-5-12)28(30)31)9-17(43(38,39)40)21(22(18)29)27-25-13-2-1-3-15(10-13)41(32,33)34/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
PUVPUEBPDFMNRP-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(3-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.99884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.00612 230.7
[M+Na]+ 674.98806 242.3
[M-H]- 650.99156 234.8
[M+NH4]+ 670.03266 238.1
[M+K]+ 690.96200 233.1
[M+H-H2O]+ 634.99610 219.2
[M+HCOO]- 696.99704 239.7
[M+CH3COO]- 711.01269 262.5
[M+Na-2H]- 672.97351 264.2
[M]+ 651.99829 278.4
[M]- 651.99939 278.4
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.