CID 5560

Trichlormethiazide

Structural Information

Molecular Formula
C8H8Cl3N3O4S2
SMILES
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
InChI
InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)
InChIKey
LMJSLTNSBFUCMU-UHFFFAOYSA-N
Compound name
6-chloro-3-(dichloromethyl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

343
References

16860
Patents

378.9022 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.90948 161.9
[M+Na]+ 401.89142 171.1
[M-H]- 377.89492 159.9
[M+NH4]+ 396.93602 174.5
[M+K]+ 417.86536 164.2
[M+H-H2O]+ 361.89946 161.2
[M+HCOO]- 423.90040 152.9
[M+CH3COO]- 437.91605 204.2
[M+Na-2H]- 399.87687 164.9
[M]+ 378.90165 162.8
[M]- 378.90275 162.8
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