CID 91905

Phenylthioacetomorpholide

Structural Information

Molecular Formula

C₁₂H₁₅NO₂S

SMILES

C1COCCN1C(=O)SCC2=CC=CC=C2

InChI

InChI=1S/C12H15NO2S/c14-12(13-6-8-15-9-7-13)16-10-11-4-2-1-3-5-11/h1-5H,6-10H2

InChIKey

XYHPCPRPHCVTGF-UHFFFAOYSA-N

Compound name

S-benzyl morpholine-4-carbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 237.08235 Da
Monoisotopic Mass: 1.8
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]+	238.08963	151.9
[M+Na]+	260.07157	156.9
[M-H]-	236.07507	157.0
[M+NH4]+	255.11617	167.0
[M+K]+	276.04551	155.1
[M+H-H2O]+	220.07961	144.2
[M+HCOO]-	282.08055	165.3
[M+CH3COO]-	296.09620	186.2
[M+Na-2H]-	258.05702	154.7
[M]+	237.08180	150.7
[M]-	237.08290	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe