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 214.9
[M+Na]+ 606.97958 223.9
[M-H]- 582.98308 219.8
[M+NH4]+ 602.02418 222.4
[M+K]+ 622.95352 217.0
[M+H-H2O]+ 566.98762 204.7
[M+HCOO]- 628.98856 224.3
[M+CH3COO]- 643.00421 241.2
[M+Na-2H]- 604.96503 257.2
[M]+ 583.98981 267.3
[M]- 583.99091 267.3
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