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 210.5
[M+Na]+ 600.96112 221.1
[M-H]- 576.96462 213.1
[M+NH4]+ 596.00572 216.9
[M+K]+ 616.93506 211.9
[M+H-H2O]+ 560.96916 200.2
[M+HCOO]- 622.97010 219.0
[M+CH3COO]- 636.98575 239.6
[M+Na-2H]- 598.94657 240.7
[M]+ 577.97135 250.0
[M]- 577.97245 250.0
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.