CID 165360869

Dtxsid901340898

Structural Information

Molecular Formula
C20H16N4O8S
SMILES
CC(=C(C(=O)NC1=CC=CC=C1)N=NC2=C3C=CC(=CC3=C(C=C2O)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C20H16N4O8S/c1-11(25)18(20(27)21-12-5-3-2-4-6-12)22-23-19-14-8-7-13(24(28)29)9-15(14)17(10-16(19)26)33(30,31)32/h2-10,25-26H,1H3,(H,21,27)(H,30,31,32)
InChIKey
TWAVQDZBOLPNCA-UHFFFAOYSA-N
Compound name
4-[(1-anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]-3-hydroxy-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.06888 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.07616 195.0
[M+Na]+ 495.05810 202.9
[M+NH4]+ 490.10270 197.4
[M+K]+ 511.03204 202.2
[M-H]- 471.06160 197.4
[M+Na-2H]- 493.04355 199.6
[M]+ 472.06833 196.5
[M]- 472.06943 196.5
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.