CID 204089

4-phenyl-6h-1,3,5-oxathiazine

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1N=C(SCO1)C2=CC=CC=C2
InChI
InChI=1S/C9H9NOS/c1-2-4-8(5-3-1)9-10-6-11-7-12-9/h1-5H,6-7H2
InChIKey
MRTPGSSIOAIVED-UHFFFAOYSA-N
Compound name
4-phenyl-6H-1,3,5-oxathiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

179.04048 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 133.4
[M+Na]+ 202.029698 140.9
[M-H]- 178.033204 139.3
[M+NH4]+ 197.074303 151.1
[M+K]+ 218.003638 139.2
[M+H-H2O]+ 162.037740 126.4
[M+HCOO]- 224.038681 149.9
[M+CH3COO]- 238.054331 146.6
[M+Na-2H]- 200.015146 139.8
[M]+ 179.03993142 132.6
[M]- 179.04102858 132.6
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