CID 2343

Benzthiazide

Structural Information

Molecular Formula
C15H14ClN3O4S3
SMILES
C1=CC=C(C=C1)CSCC2=NS(=O)(=O)C3=CC(=C(C=C3N2)Cl)S(=O)(=O)N
InChI
InChI=1S/C15H14ClN3O4S3/c16-11-6-12-14(7-13(11)25(17,20)21)26(22,23)19-15(18-12)9-24-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19)(H2,17,20,21)
InChIKey
NDTSRXAMMQDVSW-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

74
References

33702
Patents

430.9835 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.99078 186.8
[M+Na]+ 453.97272 196.3
[M-H]- 429.97622 188.4
[M+NH4]+ 449.01732 196.8
[M+K]+ 469.94666 186.4
[M+H-H2O]+ 413.98076 181.7
[M+HCOO]- 475.98170 185.0
[M+CH3COO]- 489.99735 194.2
[M+Na-2H]- 451.95817 192.7
[M]+ 430.98295 189.7
[M]- 430.98405 189.7
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