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 201.1
[M+Na]+ 495.05810 204.4
[M-H]- 471.06160 209.5
[M+NH4]+ 490.10270 205.7
[M+K]+ 511.03204 196.9
[M+H-H2O]+ 455.06614 194.9
[M+HCOO]- 517.06708 220.2
[M+CH3COO]- 531.08273 230.9
[M+Na-2H]- 493.04355 207.8
[M]+ 472.06833 201.8
[M]- 472.06943 201.8
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.