CID 204087

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

Structural Information

Molecular Formula

C₁₀H₁₁NOS

SMILES

CC1=CC=C(C=C1)C2=NCOCS2

InChI

InChI=1S/C10H11NOS/c1-8-2-4-9(5-3-8)10-11-6-12-7-13-10/h2-5H,6-7H2,1H3

InChIKey

SBVLLSPXSNWOJY-UHFFFAOYSA-N

Compound name

4-(4-methylphenyl)-6H-1,3,5-oxathiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.05614 Da
Monoisotopic Mass: 2.4
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]+	194.063416	137.9
[M+Na]+	216.045358	145.9
[M-H]-	192.048864	144.1
[M+NH4]+	211.089963	155.4
[M+K]+	232.019298	143.9
[M+H-H2O]+	176.053400	130.9
[M+HCOO]-	238.054341	154.1
[M+CH3COO]-	252.069991	151.1
[M+Na-2H]-	214.030806	143.1
[M]+	193.05559142	137.9
[M]-	193.05668858	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe