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
4
Annotation Hits

15
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 201.0
[M+Na]+ 468.10000 209.8
[M-H]- 444.10350 209.8
[M+NH4]+ 463.14460 208.4
[M+K]+ 484.07394 205.7
[M+H-H2O]+ 428.10804 189.9
[M+HCOO]- 490.10898 212.1
[M+CH3COO]- 504.12463 209.7
[M+Na-2H]- 466.08545 199.0
[M]+ 445.11023 203.9
[M]- 445.11133 203.9
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