CID 460663

4-(4-aminophenyl)sulfonylbenzene-1,3-disulfonamide

Structural Information

Molecular Formula
C12H13N3O6S3
SMILES
C1=CC(=CC=C1N)S(=O)(=O)C2=C(C=C(C=C2)S(=O)(=O)N)S(=O)(=O)N
InChI
InChI=1S/C12H13N3O6S3/c13-8-1-3-9(4-2-8)22(16,17)11-6-5-10(23(14,18)19)7-12(11)24(15,20)21/h1-7H,13H2,(H2,14,18,19)(H2,15,20,21)
InChIKey
TTWDXQYFRYLQMU-UHFFFAOYSA-N
Compound name
4-(4-aminophenyl)sulfonylbenzene-1,3-disulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.99664 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.00392 186.8
[M+Na]+ 413.98586 193.1
[M-H]- 389.98936 189.4
[M+NH4]+ 409.03046 195.2
[M+K]+ 429.95980 184.5
[M+H-H2O]+ 373.99390 178.7
[M+HCOO]- 435.99484 192.8
[M+CH3COO]- 450.01049 216.3
[M+Na-2H]- 411.97131 192.6
[M]+ 390.99609 184.8
[M]- 390.99719 184.8
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

No patent data available for this compound.