CID 2720

Chlorothiazide

Structural Information

Molecular Formula
C7H6ClN3O4S2
SMILES
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
InChI
InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)
InChIKey
JBMKAUGHUNFTOL-UHFFFAOYSA-N
Compound name
6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2456
References

35664
Patents

294.94882 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.95610 153.1
[M+Na]+ 317.93804 164.7
[M-H]- 293.94154 153.6
[M+NH4]+ 312.98264 169.1
[M+K]+ 333.91198 158.0
[M+H-H2O]+ 277.94608 149.4
[M+HCOO]- 339.94702 157.6
[M+CH3COO]- 353.96267 191.6
[M+Na-2H]- 315.92349 159.9
[M]+ 294.94827 156.0
[M]- 294.94937 156.0
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.