CID 83634

Phenyl 3-aminobenzenesulfonate

Structural Information

Molecular Formula
C12H11NO3S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC(=C2)N
InChI
InChI=1S/C12H11NO3S/c13-10-5-4-8-12(9-10)17(14,15)16-11-6-2-1-3-7-11/h1-9H,13H2
InChIKey
CHJVFEINHNDFKC-UHFFFAOYSA-N
Compound name
phenyl 3-aminobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

249.04596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 152.2
[M+Na]+ 272.03518 160.7
[M-H]- 248.03868 159.0
[M+NH4]+ 267.07978 169.1
[M+K]+ 288.00912 156.5
[M+H-H2O]+ 232.04322 145.2
[M+HCOO]- 294.04416 171.9
[M+CH3COO]- 308.05981 190.2
[M+Na-2H]- 270.02063 157.9
[M]+ 249.04541 153.8
[M]- 249.04651 153.8
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

patents stripe