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

47
Patents

249.04596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.053236 152.2
[M+Na]+ 272.035178 160.7
[M-H]- 248.038684 159.0
[M+NH4]+ 267.079783 169.1
[M+K]+ 288.009118 156.5
[M+H-H2O]+ 232.043220 145.2
[M+HCOO]- 294.044161 171.9
[M+CH3COO]- 308.059811 190.2
[M+Na-2H]- 270.020626 157.9
[M]+ 249.04541142 153.8
[M]- 249.04650858 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