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]+ 180.04776 133.4
[M+Na]+ 202.02970 140.9
[M-H]- 178.03320 139.3
[M+NH4]+ 197.07430 151.1
[M+K]+ 218.00364 139.2
[M+H-H2O]+ 162.03774 126.4
[M+HCOO]- 224.03868 149.9
[M+CH3COO]- 238.05433 146.6
[M+Na-2H]- 200.01515 139.8
[M]+ 179.03993 132.6
[M]- 179.04103 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