CID 229985

42945-85-7

Structural Information

Molecular Formula

C₁₂H₁₄ClNOS

SMILES

C1COCCN1C(=S)CC2=CC=C(C=C2)Cl

InChI

InChI=1S/C12H14ClNOS/c13-11-3-1-10(2-4-11)9-12(16)14-5-7-15-8-6-14/h1-4H,5-9H2

InChIKey

CUJJHCLWNJGIHG-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-1-morpholin-4-ylethanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 255.04846 Da
Monoisotopic Mass: 2.2
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]+	256.055736	154.0
[M+Na]+	278.037678	160.5
[M-H]-	254.041184	159.4
[M+NH4]+	273.082283	169.6
[M+K]+	294.011618	156.6
[M+H-H2O]+	238.045720	147.4
[M+HCOO]-	300.046661	162.5
[M+CH3COO]-	314.062311	165.2
[M+Na-2H]-	276.023126	155.6
[M]+	255.04791142	153.8
[M]-	255.04900858	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe