CID 101006

1,2-dihydro-6-hydroxy-1,4-dimethyl-2-oxo-5-[[3-[(phenylsulphonyl)oxy]phenyl]azo]nicotinonitrile

Structural Information

Molecular Formula
C20H16N4O5S
SMILES
CC1=C(C(=O)N(C(=C1C#N)O)C)N=NC2=CC(=CC=C2)OS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H16N4O5S/c1-13-17(12-21)19(25)24(2)20(26)18(13)23-22-14-7-6-8-15(11-14)29-30(27,28)16-9-4-3-5-10-16/h3-11,25H,1-2H3
InChIKey
NNRSGUGASARXPY-UHFFFAOYSA-N
Compound name
[3-[(5-cyano-6-hydroxy-1,4-dimethyl-2-oxopyridin-3-yl)diazenyl]phenyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

424.08414 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09142 210.4
[M+Na]+ 447.07336 221.4
[M-H]- 423.07686 218.7
[M+NH4]+ 442.11796 218.0
[M+K]+ 463.04730 216.0
[M+H-H2O]+ 407.08140 193.5
[M+HCOO]- 469.08234 226.4
[M+CH3COO]- 483.09799 237.7
[M+Na-2H]- 445.05881 212.0
[M]+ 424.08359 210.9
[M]- 424.08469 210.9
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