CID 507308

Schembl8930107

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂S

SMILES

CC1=C(SCCO1)C(=O)NC2=CC=CC(=C2)C#N

InChI

InChI=1S/C13H12N2O2S/c1-9-12(18-6-5-17-9)13(16)15-11-4-2-3-10(7-11)8-14/h2-4,7H,5-6H2,1H3,(H,15,16)

InChIKey

HBAXXNWKGNVJDI-UHFFFAOYSA-N

Compound name

N-(3-cyanophenyl)-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 260.06195 Da
Monoisotopic Mass: 1.9
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]+	261.069226	162.8
[M+Na]+	283.051168	171.8
[M-H]-	259.054674	169.2
[M+NH4]+	278.095773	176.9
[M+K]+	299.025108	168.2
[M+H-H2O]+	243.059210	149.3
[M+HCOO]-	305.060151	176.1
[M+CH3COO]-	319.075801	206.0
[M+Na-2H]-	281.036616	164.8
[M]+	260.06140142	157.9
[M]-	260.06249858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe