CID 3068036

2-(3,4-dimethoxyphenyl)-1,3-perhydrothiazine-4-one

Structural Information

Molecular Formula
C12H15NO3S
SMILES
COC1=C(C=C(C=C1)C2NC(=O)CCS2)OC
InChI
InChI=1S/C12H15NO3S/c1-15-9-4-3-8(7-10(9)16-2)12-13-11(14)5-6-17-12/h3-4,7,12H,5-6H2,1-2H3,(H,13,14)
InChIKey
HQOIEHGBVFDGJI-UHFFFAOYSA-N
Compound name
2-(3,4-dimethoxyphenyl)-1,3-thiazinan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

253.07727 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08455 154.5
[M+Na]+ 276.06649 161.4
[M-H]- 252.06999 158.4
[M+NH4]+ 271.11109 170.1
[M+K]+ 292.04043 157.7
[M+H-H2O]+ 236.07453 147.3
[M+HCOO]- 298.07547 168.2
[M+CH3COO]- 312.09112 189.7
[M+Na-2H]- 274.05194 155.4
[M]+ 253.07672 154.4
[M]- 253.07782 154.4
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