CID 57336276

Basmisanil

Structural Information

Molecular Formula
C21H20FN3O5S
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)F)COC3=NC=C(C=C3)C(=O)N4CCS(=O)(=O)CC4
InChI
InChI=1S/C21H20FN3O5S/c1-14-18(20(24-30-14)15-2-5-17(22)6-3-15)13-29-19-7-4-16(12-23-19)21(26)25-8-10-31(27,28)11-9-25/h2-7,12H,8-11,13H2,1H3
InChIKey
VCGRFBXVSFAGGA-UHFFFAOYSA-N
Compound name
(1,1-dioxo-1,4-thiazinan-4-yl)-[6-[[3-(4-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methoxy]pyridin-3-yl]methanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

61969
Patents

445.11078 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.11806 201.6
[M+Na]+ 468.10000 214.4
[M+NH4]+ 463.14460 207.2
[M+K]+ 484.07394 206.9
[M-H]- 444.10350 205.8
[M+Na-2H]- 466.08545 209.4
[M]+ 445.11023 205.0
[M]- 445.11133 205.0
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