CID 219350

5332-71-8

Structural Information

Molecular Formula
C12H14N4O4S4
SMILES
C1=CC(=C(C=C1S(=O)(=O)N)SSC2=C(C=CC(=C2)S(=O)(=O)N)N)N
InChI
InChI=1S/C12H14N4O4S4/c13-9-3-1-7(23(15,17)18)5-11(9)21-22-12-6-8(24(16,19)20)2-4-10(12)14/h1-6H,13-14H2,(H2,15,17,18)(H2,16,19,20)
InChIKey
WODKYXIPVKTPQM-UHFFFAOYSA-N
Compound name
4-amino-3-[(2-amino-5-sulfamoylphenyl)disulfanyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

405.98978 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.99706 188.0
[M+Na]+ 428.97900 193.2
[M-H]- 404.98250 187.8
[M+NH4]+ 424.02360 194.9
[M+K]+ 444.95294 180.4
[M+H-H2O]+ 388.98704 179.2
[M+HCOO]- 450.98798 188.3
[M+CH3COO]- 465.00363 223.5
[M+Na-2H]- 426.96445 192.1
[M]+ 405.98923 181.7
[M]- 405.99033 181.7
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