CID 135850886

6408-22-6

Structural Information

Molecular Formula
C17H14N4O13S3
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O)NCS(=O)(=O)O
InChI
InChI=1S/C17H14N4O13S3/c22-16-11-4-9(18-7-35(26,27)28)2-1-8(11)3-13(36(29,30)31)15(16)20-19-12-5-10(21(24)25)6-14(17(12)23)37(32,33)34/h1-6,18,22-23H,7H2,(H,26,27,28)(H,29,30,31)(H,32,33,34)
InChIKey
IVQCRTLOOWFMNF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-6-(sulfomethylamino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

577.9719 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.97918 205.9
[M+Na]+ 600.96112 211.5
[M+NH4]+ 596.00572 209.2
[M+K]+ 616.93506 209.9
[M-H]- 576.96462 202.3
[M+Na-2H]- 598.94657 230.8
[M]+ 577.97135 207.0
[M]- 577.97245 207.0
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.