CID 53492877

Chembl1830885

Structural Information

Molecular Formula
C18H20FN3O3S
SMILES
C1CO[C@@H](CN1)CCN2C3=CC=CC=C3N(S2(=O)=O)C4=CC=CC=C4F
InChI
InChI=1S/C18H20FN3O3S/c19-15-5-1-2-6-16(15)22-18-8-4-3-7-17(18)21(26(22,23)24)11-9-14-13-20-10-12-25-14/h1-8,14,20H,9-13H2/t14-/m1/s1
InChIKey
UIKJCHWTULEUKX-CQSZACIVSA-N
Compound name
3-(2-fluorophenyl)-1-[2-[(2R)-morpholin-2-yl]ethyl]-2lambda6,1,3-benzothiadiazole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

377.12094 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12822 186.1
[M+Na]+ 400.11016 198.1
[M+NH4]+ 395.15476 193.5
[M+K]+ 416.08410 189.6
[M-H]- 376.11366 189.3
[M+Na-2H]- 398.09561 191.8
[M]+ 377.12039 189.1
[M]- 377.12149 189.1
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