CID 4121

Methyclothiazide

Structural Information

Molecular Formula
C9H11Cl2N3O4S2
SMILES
CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl
InChI
InChI=1S/C9H11Cl2N3O4S2/c1-14-9(4-10)13-6-2-5(11)7(19(12,15)16)3-8(6)20(14,17)18/h2-3,9,13H,4H2,1H3,(H2,12,15,16)
InChIKey
CESYKOGBSMNBPD-UHFFFAOYSA-N
Compound name
6-chloro-3-(chloromethyl)-2-methyl-1,1-dioxo-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

163
References

17594
Patents

358.95682 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.964096 165.1
[M+Na]+ 381.946038 175.9
[M-H]- 357.949544 165.1
[M+NH4]+ 376.990643 179.3
[M+K]+ 397.919978 168.9
[M+H-H2O]+ 341.954080 162.7
[M+HCOO]- 403.955021 162.7
[M+CH3COO]- 417.970671 204.7
[M+Na-2H]- 379.931486 168.7
[M]+ 358.95627142 168.8
[M]- 358.95736858 168.8
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