CID 71652

Mebutizide

Structural Information

Molecular Formula
C13H20ClN3O4S2
SMILES
CCC(C)C(C)C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl
InChI
InChI=1S/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19)
InChIKey
KJLLKLRVCJAFRY-UHFFFAOYSA-N
Compound name
6-chloro-3-(3-methylpentan-2-yl)-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

10895
Patents

381.05838 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.065656 175.1
[M+Na]+ 404.047598 182.3
[M-H]- 380.051104 173.0
[M+NH4]+ 399.092203 186.9
[M+K]+ 420.021538 175.5
[M+H-H2O]+ 364.055640 171.7
[M+HCOO]- 426.056581 172.7
[M+CH3COO]- 440.072231 210.5
[M+Na-2H]- 402.033046 176.5
[M]+ 381.05783142 176.4
[M]- 381.05892858 176.4
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