CID 135666403

6109-98-4

Structural Information

Molecular Formula
C20H16N4O8S
SMILES
CC1=CC(=C(C(=C1)N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)O)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H16N4O8S/c1-11-7-14(21-20(27)12-5-3-2-4-6-12)18(25)15(8-11)22-23-16-9-13(24(28)29)10-17(19(16)26)33(30,31)32/h2-10,25-26H,1H3,(H,21,27)(H,30,31,32)
InChIKey
AERRKGXMJFSOQZ-UHFFFAOYSA-N
Compound name
3-[(3-benzamido-2-hydroxy-5-methylphenyl)diazenyl]-2-hydroxy-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.06888 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.07616 200.5
[M+Na]+ 495.05810 210.6
[M+NH4]+ 490.10270 203.2
[M+K]+ 511.03204 208.6
[M-H]- 471.06160 205.3
[M+Na-2H]- 493.04355 207.3
[M]+ 472.06833 203.1
[M]- 472.06943 203.1
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.