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 208.4
[M+Na]+ 560.02652 210.0
[M-H]- 536.03002 216.5
[M+NH4]+ 555.07112 209.5
[M+K]+ 576.00046 201.7
[M+H-H2O]+ 520.03456 200.5
[M+HCOO]- 582.03550 225.6
[M+CH3COO]- 596.05115 249.7
[M+Na-2H]- 558.01197 257.7
[M]+ 537.03675 207.3
[M]- 537.03785 207.3
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.