CID 3639

Hydrochlorothiazide

Structural Information

Molecular Formula
C7H8ClN3O4S2
SMILES
C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI
InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
InChIKey
JZUFKLXOESDKRF-UHFFFAOYSA-N
Compound name
6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

7231
References

78969
Patents

296.96448 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.971756 153.7
[M+Na]+ 319.953698 163.8
[M-H]- 295.957204 152.3
[M+NH4]+ 314.998303 168.8
[M+K]+ 335.927638 156.6
[M+H-H2O]+ 279.961740 150.4
[M+HCOO]- 341.962681 155.3
[M+CH3COO]- 355.978331 189.9
[M+Na-2H]- 317.939146 159.4
[M]+ 296.96393142 153.5
[M]- 296.96502858 153.5
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