CID 3647

Hydroflumethiazide

Structural Information

Molecular Formula
C8H8F3N3O4S2
SMILES
C1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1
InChI
InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
InChIKey
DMDGGSIALPNSEE-UHFFFAOYSA-N
Compound name
1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

212
References

18622
Patents

330.99084 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.998116 161.6
[M+Na]+ 353.980058 171.0
[M-H]- 329.983564 155.6
[M+NH4]+ 349.024663 174.1
[M+K]+ 369.953998 164.0
[M+H-H2O]+ 313.988100 154.6
[M+HCOO]- 375.989041 162.7
[M+CH3COO]- 390.004691 196.9
[M+Na-2H]- 351.965506 166.9
[M]+ 330.99029142 156.2
[M]- 330.99138858 156.2
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