CID 117741

Benzenesulfonic acid, 4-((1-acetyl-2-oxopropyl)azo)-, sodium salt

Structural Information

Molecular Formula
C11H12N2O5S
SMILES
CC(=O)C(C(=O)C)N=NC1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C11H12N2O5S/c1-7(14)11(8(2)15)13-12-9-3-5-10(6-4-9)19(16,17)18/h3-6,11H,1-2H3,(H,16,17,18)
InChIKey
IUYXGGNAXAHJMQ-UHFFFAOYSA-N
Compound name
4-(2,4-dioxopentan-3-yldiazenyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

284.0467 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.05398 159.2
[M+Na]+ 307.03592 165.4
[M-H]- 283.03942 164.3
[M+NH4]+ 302.08052 174.9
[M+K]+ 323.00986 164.3
[M+H-H2O]+ 267.04396 152.2
[M+HCOO]- 329.04490 178.5
[M+CH3COO]- 343.06055 203.2
[M+Na-2H]- 305.02137 161.9
[M]+ 284.04615 163.8
[M]- 284.04725 163.8
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.