CID 208607

Benzyldihydrochlorothiazide

Structural Information

Molecular Formula
C14H13Cl2N3O4S2
SMILES
C1=CC=C(C=C1)CC2(NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl)Cl
InChI
InChI=1S/C14H13Cl2N3O4S2/c15-10-6-11-13(7-12(10)24(17,20)21)25(22,23)19-14(16,18-11)8-9-4-2-1-3-5-9/h1-7,18-19H,8H2,(H2,17,20,21)
InChIKey
PHHILWGNCGEKHB-UHFFFAOYSA-N
Compound name
3-benzyl-3,6-dichloro-1,1-dioxo-2,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

420.97244 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.97972 179.2
[M+Na]+ 443.96166 189.3
[M-H]- 419.96516 180.4
[M+NH4]+ 439.00626 191.7
[M+K]+ 459.93560 181.0
[M+H-H2O]+ 403.96970 175.8
[M+HCOO]- 465.97064 175.8
[M+CH3COO]- 479.98629 187.3
[M+Na-2H]- 441.94711 185.8
[M]+ 420.97189 181.4
[M]- 420.97299 181.4
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

patents stripe