CID 487901

4,4'-diaminodiphenylsulfone, monobenzylbisulfit sodium

Structural Information

Molecular Formula
C19H18N2O5S2
SMILES
C1=CC=C(C=C1)C(NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)N)S(=O)(=O)O
InChI
InChI=1S/C19H18N2O5S2/c20-15-6-10-17(11-7-15)27(22,23)18-12-8-16(9-13-18)21-19(28(24,25)26)14-4-2-1-3-5-14/h1-13,19,21H,20H2,(H,24,25,26)
InChIKey
QCFFEZNWGQUTEX-UHFFFAOYSA-N
Compound name
[4-(4-aminophenyl)sulfonylanilino]-phenylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07298 193.4
[M+Na]+ 441.05492 198.7
[M-H]- 417.05842 200.1
[M+NH4]+ 436.09952 201.4
[M+K]+ 457.02886 191.9
[M+H-H2O]+ 401.06296 184.8
[M+HCOO]- 463.06390 204.1
[M+CH3COO]- 477.07955 220.0
[M+Na-2H]- 439.04037 198.2
[M]+ 418.06515 193.4
[M]- 418.06625 193.4
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.