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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.06923 162.8
[M+Na]+ 283.05117 171.8
[M-H]- 259.05467 169.2
[M+NH4]+ 278.09577 176.9
[M+K]+ 299.02511 168.2
[M+H-H2O]+ 243.05921 149.3
[M+HCOO]- 305.06015 176.1
[M+CH3COO]- 319.07580 206.0
[M+Na-2H]- 281.03662 164.8
[M]+ 260.06140 157.9
[M]- 260.06250 157.9
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

No patent data available for this compound.