CID 89787

N-phenylazo-n-methyltaurine sodium salt

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
CN(CCS(=O)(=O)O)N=NC1=CC=CC=C1
InChI
InChI=1S/C9H13N3O3S/c1-12(7-8-16(13,14)15)11-10-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,13,14,15)
InChIKey
BEOPSJXXSYVVGZ-UHFFFAOYSA-N
Compound name
2-[methyl(phenyldiazenyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.06776 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.075036 150.4
[M+Na]+ 266.056978 156.7
[M-H]- 242.060484 156.7
[M+NH4]+ 261.101583 168.3
[M+K]+ 282.030918 155.7
[M+H-H2O]+ 226.065020 142.7
[M+HCOO]- 288.065961 174.0
[M+CH3COO]- 302.081611 199.2
[M+Na-2H]- 264.042426 157.2
[M]+ 243.06721142 154.6
[M]- 243.06830858 154.6
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.