CID 16244

Thiobenzoylmorpholine

Structural Information

Molecular Formula

C₁₁H₁₃NOS

SMILES

C1COCCN1C(=S)C2=CC=CC=C2

InChI

InChI=1S/C11H13NOS/c14-11(10-4-2-1-3-5-10)12-6-8-13-9-7-12/h1-5H,6-9H2

InChIKey

AEKJTLISCSMKLR-UHFFFAOYSA-N

Compound name

morpholin-4-yl(phenyl)methanethione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 44
Patents: 207.0718 Da
Monoisotopic Mass: 1.6
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]+	208.079076	143.7
[M+Na]+	230.061018	149.2
[M-H]-	206.064524	149.0
[M+NH4]+	225.105623	160.1
[M+K]+	246.034958	147.2
[M+H-H2O]+	190.069060	136.4
[M+HCOO]-	252.070001	157.2
[M+CH3COO]-	266.085651	155.4
[M+Na-2H]-	228.046466	147.0
[M]+	207.07125142	140.8
[M]-	207.07234858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe