CID 3068036

82697-77-6

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: 3
Patents: 253.07727 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.084546	154.5
[M+Na]+	276.066488	161.4
[M-H]-	252.069994	158.4
[M+NH4]+	271.111093	170.1
[M+K]+	292.040428	157.7
[M+H-H2O]+	236.074530	147.3
[M+HCOO]-	298.075471	168.2
[M+CH3COO]-	312.091121	189.7
[M+Na-2H]-	274.051936	155.4
[M]+	253.07672142	154.4
[M]-	253.07781858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe