CID 3068035

2-(3,4,5-trimethoxyphenyl)-1,3-perhydrothiazine-4-one

Structural Information

Molecular Formula
C13H17NO4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2NC(=O)CCS2
InChI
InChI=1S/C13H17NO4S/c1-16-9-6-8(7-10(17-2)12(9)18-3)13-14-11(15)4-5-19-13/h6-7,13H,4-5H2,1-3H3,(H,14,15)
InChIKey
RNZPUDNTBZUVDK-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

283.08783 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 161.8
[M+Na]+ 306.07705 168.8
[M-H]- 282.08055 165.7
[M+NH4]+ 301.12165 176.3
[M+K]+ 322.05099 165.5
[M+H-H2O]+ 266.08509 154.3
[M+HCOO]- 328.08603 175.2
[M+CH3COO]- 342.10168 196.0
[M+Na-2H]- 304.06250 161.7
[M]+ 283.08728 163.8
[M]- 283.08838 163.8
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