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]+ 244.07504 150.4
[M+Na]+ 266.05698 156.7
[M-H]- 242.06048 156.7
[M+NH4]+ 261.10158 168.3
[M+K]+ 282.03092 155.7
[M+H-H2O]+ 226.06502 142.7
[M+HCOO]- 288.06596 174.0
[M+CH3COO]- 302.08161 199.2
[M+Na-2H]- 264.04243 157.2
[M]+ 243.06721 154.6
[M]- 243.06831 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.