CID 2122

Althiazide

Structural Information

Molecular Formula
C11H14ClN3O4S3
SMILES
C=CCSCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI
InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
InChIKey
VGLGVJVUHYTIIU-UHFFFAOYSA-N
Compound name
6-chloro-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

53
References

3130
Patents

382.9835 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.99078 173.7
[M+Na]+ 405.97272 181.6
[M-H]- 381.97622 170.4
[M+NH4]+ 401.01732 184.8
[M+K]+ 421.94666 171.5
[M+H-H2O]+ 365.98076 170.5
[M+HCOO]- 427.98170 168.5
[M+CH3COO]- 441.99735 207.1
[M+Na-2H]- 403.95817 177.4
[M]+ 382.98295 173.6
[M]- 382.98405 173.6
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