CID 3042018

58955-85-4

Structural Information

Molecular Formula

C₁₀H₁₁NOS

SMILES

CC1OCN=C(S1)C2=CC=CC=C2

InChI

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

InChIKey

MXBIMNXDAMOVRF-UHFFFAOYSA-N

Compound name

2-methyl-4-phenyl-6H-1,3,5-oxathiazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 193.05614 Da
Monoisotopic Mass: 2.5
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]+	194.06342	137.9
[M+Na]+	216.04536	145.9
[M-H]-	192.04886	144.1
[M+NH4]+	211.08996	155.4
[M+K]+	232.01930	143.9
[M+H-H2O]+	176.05340	130.9
[M+HCOO]-	238.05434	154.1
[M+CH3COO]-	252.06999	151.1
[M+Na-2H]-	214.03081	143.1
[M]+	193.05559	137.9
[M]-	193.05669	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe