CID 336759

76356-29-1

Structural Information

Molecular Formula

C₁₄H₁₅NOS

SMILES

CN1CCC2=C(C=CS2)C(O1)C3=CC=CC=C3

InChI

InChI=1S/C14H15NOS/c1-15-9-7-13-12(8-10-17-13)14(16-15)11-5-3-2-4-6-11/h2-6,8,10,14H,7,9H2,1H3

InChIKey

IRTBFEIWQUVQNQ-UHFFFAOYSA-N

Compound name

6-methyl-4-phenyl-7,8-dihydro-4H-thieno[2,3-e]oxazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.08743 Da
Monoisotopic Mass: 3.3
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]+	246.09471	154.1
[M+Na]+	268.07665	160.8
[M-H]-	244.08015	162.1
[M+NH4]+	263.12125	171.2
[M+K]+	284.05059	161.5
[M+H-H2O]+	228.08469	148.3
[M+HCOO]-	290.08563	169.0
[M+CH3COO]-	304.10128	166.0
[M+Na-2H]-	266.06210	156.0
[M]+	245.08688	152.3
[M]-	245.08798	152.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.