CID 178244268

4-[(6-hydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)diazenyl]benzenesulfonic acid

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
CC1C=C(C(=CC1=O)O)N=NC2=CC=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C13H12N2O5S/c1-8-6-11(13(17)7-12(8)16)15-14-9-2-4-10(5-3-9)21(18,19)20/h2-8,17H,1H3,(H,18,19,20)
InChIKey
UYALNFOCNOHRCL-UHFFFAOYSA-N
Compound name
4-[(6-hydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0467 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.053976 164.9
[M+Na]+ 331.035918 173.3
[M-H]- 307.039424 172.3
[M+NH4]+ 326.080523 179.5
[M+K]+ 347.009858 169.8
[M+H-H2O]+ 291.043960 157.3
[M+HCOO]- 353.044901 184.9
[M+CH3COO]- 367.060551 205.3
[M+Na-2H]- 329.021366 169.3
[M]+ 308.04615142 168.1
[M]- 308.04724858 168.1
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.