CID 69561

654-62-6

Structural Information

Molecular Formula
C7H8F3N3O4S2
SMILES
C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C7H8F3N3O4S2/c8-7(9,10)3-1-4(11)6(19(13,16)17)2-5(3)18(12,14)15/h1-2H,11H2,(H2,12,14,15)(H2,13,16,17)
InChIKey
KRVABEGPNKGLOT-UHFFFAOYSA-N
Compound name
4-amino-6-(trifluoromethyl)benzene-1,3-disulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

56
References

66
Patents

318.99084 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.99812 159.2
[M+Na]+ 341.98006 167.5
[M-H]- 317.98356 156.9
[M+NH4]+ 337.02466 171.7
[M+K]+ 357.95400 161.4
[M+H-H2O]+ 301.98810 150.2
[M+HCOO]- 363.98904 167.4
[M+CH3COO]- 378.00469 204.8
[M+Na-2H]- 339.96551 161.8
[M]+ 318.99029 154.1
[M]- 318.99139 154.1
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