CID 136125676

Einecs 277-760-7

Structural Information

Molecular Formula
C18H15N7O9S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2N)N)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C18H15N7O9S2/c19-12-7-13(20)15(8-14(12)22-21-9-1-3-11(4-2-9)35(29,30)31)23-24-16-5-10(25(27)28)6-17(18(16)26)36(32,33)34/h1-8,26H,19-20H2,(H,29,30,31)(H,32,33,34)
InChIKey
YRTTXHFSNSSOEH-UHFFFAOYSA-N
Compound name
3-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

537.0373 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.04458 206.0
[M+Na]+ 560.02652 212.0
[M+NH4]+ 555.07112 206.9
[M+K]+ 576.00046 210.7
[M-H]- 536.03002 210.6
[M+Na-2H]- 558.01197 233.0
[M]+ 537.03675 208.1
[M]- 537.03785 208.1
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.