CID 204086

4-(4-chlorophenyl)-6h-1,3,5-oxathiazine

Structural Information

Molecular Formula
C9H8ClNOS
SMILES
C1N=C(SCO1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C9H8ClNOS/c10-8-3-1-7(2-4-8)9-11-5-12-6-13-9/h1-4H,5-6H2
InChIKey
AFHWEGXDWKSXKJ-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-6H-1,3,5-oxathiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

213.00151 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.008786 139.4
[M+Na]+ 235.990728 148.3
[M-H]- 211.994234 145.6
[M+NH4]+ 231.035333 156.9
[M+K]+ 251.964668 145.0
[M+H-H2O]+ 195.998770 133.2
[M+HCOO]- 257.999711 151.2
[M+CH3COO]- 272.015361 152.5
[M+Na-2H]- 233.976176 144.6
[M]+ 213.00096142 140.9
[M]- 213.00205858 140.9
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