CID 143957

2-morpholinoethyl isothiocyanate

Structural Information

Molecular Formula

C₇H₁₂N₂OS

SMILES

C1COCCN1CCN=C=S

InChI

InChI=1S/C7H12N2OS/c11-7-8-1-2-9-3-5-10-6-4-9/h1-6H2

InChIKey

SDNSCXCXVQHBGH-UHFFFAOYSA-N

Compound name

4-(2-isothiocyanatoethyl)morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 370
Patents: 172.06703 Da
Monoisotopic Mass: 1.3
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]+	173.074306	135.6
[M+Na]+	195.056248	141.2
[M-H]-	171.059754	139.0
[M+NH4]+	190.100853	153.9
[M+K]+	211.030188	140.5
[M+H-H2O]+	155.064290	128.6
[M+HCOO]-	217.065231	152.2
[M+CH3COO]-	231.080881	179.9
[M+Na-2H]-	193.041696	140.1
[M]+	172.06648142	134.7
[M]-	172.06757858	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe