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]+ 214.00879 139.4
[M+Na]+ 235.99073 148.3
[M-H]- 211.99423 145.6
[M+NH4]+ 231.03533 156.9
[M+K]+ 251.96467 145.0
[M+H-H2O]+ 195.99877 133.2
[M+HCOO]- 257.99971 151.2
[M+CH3COO]- 272.01536 152.5
[M+Na-2H]- 233.97618 144.6
[M]+ 213.00096 140.9
[M]- 213.00206 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