CID 103983

63905-05-5

Structural Information

Molecular Formula

C₅H₁₂ClNO

SMILES

CN(CCO)CCCl

InChI

InChI=1S/C5H12ClNO/c1-7(3-2-6)4-5-8/h8H,2-5H2,1H3

InChIKey

DOIGXYACGZWLMR-UHFFFAOYSA-N

Compound name

2-[2-chloroethyl(methyl)amino]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 137.06075 Da
Monoisotopic Mass: -0.4
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]+	138.06803	127.7
[M+Na]+	160.04997	135.0
[M-H]-	136.05347	128.0
[M+NH4]+	155.09457	150.1
[M+K]+	176.02391	133.6
[M+H-H2O]+	120.05801	124.0
[M+HCOO]-	182.05895	147.5
[M+CH3COO]-	196.07460	175.7
[M+Na-2H]-	158.03542	133.7
[M]+	137.06020	130.3
[M]-	137.06130	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe