CID 71864

Hydrobentizide

Structural Information

Molecular Formula
C15H16ClN3O4S3
SMILES
C1=CC=C(C=C1)CSCC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl
InChI
InChI=1S/C15H16ClN3O4S3/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/h1-7,15,18-19H,8-9H2,(H2,17,20,21)
InChIKey
ZUNJWRJEKCRIMZ-UHFFFAOYSA-N
Compound name
3-(benzylsulfanylmethyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

207
Patents

432.99915 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.00643 187.4
[M+Na]+ 455.98837 197.7
[M+NH4]+ 451.03297 194.3
[M+K]+ 471.96231 185.6
[M-H]- 431.99187 188.3
[M+Na-2H]- 453.97382 192.8
[M]+ 432.99860 190.7
[M]- 432.99970 190.7
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