CID 201906

Brn 1078833

Structural Information

Molecular Formula

C₁₁H₁₃NO₂S

SMILES

C1CN2C(=O)CCC2(OC1)C3=CC=CS3

InChI

InChI=1S/C11H13NO2S/c13-10-4-5-11(9-3-1-8-15-9)12(10)6-2-7-14-11/h1,3,8H,2,4-7H2

InChIKey

FRJSDFNZJZMTSD-UHFFFAOYSA-N

Compound name

8a-thiophen-2-yl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 223.0667 Da
Monoisotopic Mass: 0.9
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]+	224.073976	147.5
[M+Na]+	246.055918	155.7
[M-H]-	222.059424	154.4
[M+NH4]+	241.100523	170.2
[M+K]+	262.029858	154.4
[M+H-H2O]+	206.063960	142.7
[M+HCOO]-	268.064901	162.5
[M+CH3COO]-	282.080551	160.6
[M+Na-2H]-	244.041366	149.3
[M]+	223.06615142	147.1
[M]-	223.06724858	147.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.