CID 178131

Methalthiazide

Structural Information

Molecular Formula
C12H16ClN3O4S3
SMILES
CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC=C
InChI
InChI=1S/C12H16ClN3O4S3/c1-3-4-21-7-12-15-9-5-8(13)10(22(14,17)18)6-11(9)23(19,20)16(12)2/h3,5-6,12,15H,1,4,7H2,2H3,(H2,14,17,18)
InChIKey
BDNLIZHZILNCGI-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-1,1-dioxo-3-(prop-2-enylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

415
Patents

396.99915 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.00643 177.9
[M+Na]+ 419.98837 186.5
[M-H]- 395.99187 176.1
[M+NH4]+ 415.03297 189.4
[M+K]+ 435.96231 177.0
[M+H-H2O]+ 379.99641 174.3
[M+HCOO]- 441.99735 173.7
[M+CH3COO]- 456.01300 213.2
[M+Na-2H]- 417.97382 180.9
[M]+ 396.99860 180.2
[M]- 396.99970 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe