CID 141745

32813-50-6

Structural Information

Molecular Formula

C₈H₁₄N₂OS

SMILES

C1COCCN1CCCN=C=S

InChI

InChI=1S/C8H14N2OS/c12-8-9-2-1-3-10-4-6-11-7-5-10/h1-7H2

InChIKey

BCEFDMYFAAAFPE-UHFFFAOYSA-N

Compound name

4-(3-isothiocyanatopropyl)morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 268
Patents: 186.08269 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]+	187.08997	140.0
[M+Na]+	209.07191	145.2
[M-H]-	185.07541	143.2
[M+NH4]+	204.11651	157.8
[M+K]+	225.04585	144.2
[M+H-H2O]+	169.07995	132.8
[M+HCOO]-	231.08089	156.3
[M+CH3COO]-	245.09654	182.9
[M+Na-2H]-	207.05736	144.0
[M]+	186.08214	139.4
[M]-	186.08324	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe