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

literature stripe

Patent stripe

patents stripe