CID 135666552

Einecs 284-412-8

Structural Information

Molecular Formula
C18H12N6O13S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)N=NC2=CC(=C(C=C2O)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O
InChI
InChI=1S/C18H12N6O13S2/c25-14-7-15(26)12(21-22-13-3-9(24(30)31)5-17(18(13)27)39(35,36)37)6-11(14)20-19-10-2-1-8(23(28)29)4-16(10)38(32,33)34/h1-7,25-27H,(H,32,33,34)(H,35,36,37)
InChIKey
MADWYCIHNXVGFI-UHFFFAOYSA-N
Compound name
3-[[2,4-dihydroxy-5-[(4-nitro-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

583.99036 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.99764 214.8
[M+Na]+ 606.97958 214.7
[M+NH4]+ 602.02418 224.1
[M+K]+ 622.95352 212.7
[M-H]- 582.98308 206.8
[M+Na-2H]- 604.96503 236.2
[M]+ 583.98981 218.3
[M]- 583.99091 218.3
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

patents stripe