CID 201156

Benzidin-3-yl hydrogen sulfate

Structural Information

Molecular Formula
C12H12N2O4S
SMILES
C1=CC(=CC=C1C2=CC(=C(C=C2)N)OS(=O)(=O)O)N
InChI
InChI=1S/C12H12N2O4S/c13-10-4-1-8(2-5-10)9-3-6-11(14)12(7-9)18-19(15,16)17/h1-7H,13-14H2,(H,15,16,17)
InChIKey
VOERXDBQWZMNDQ-UHFFFAOYSA-N
Compound name
[2-amino-5-(4-aminophenyl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

280.0518 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.05908 158.9
[M+Na]+ 303.04102 167.3
[M-H]- 279.04452 164.1
[M+NH4]+ 298.08562 173.5
[M+K]+ 319.01496 162.6
[M+H-H2O]+ 263.04906 151.8
[M+HCOO]- 325.05000 177.4
[M+CH3COO]- 339.06565 197.3
[M+Na-2H]- 301.02647 162.6
[M]+ 280.05125 159.0
[M]- 280.05235 159.0
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.