CID 16794911

2-{[2-(diethylamino)ethyl]sulfanyl}acetic acid hydrochloride

Structural Information

Molecular Formula

C₈H₁₇NO₂S

SMILES

CCN(CC)CCSCC(=O)O

InChI

InChI=1S/C8H17NO2S/c1-3-9(4-2)5-6-12-7-8(10)11/h3-7H2,1-2H3,(H,10,11)

InChIKey

RDRAHLHBWBXXLH-UHFFFAOYSA-N

Compound name

2-[2-(diethylamino)ethylsulfanyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 191.098 Da
Monoisotopic Mass: -1.0
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]+	192.105276	143.9
[M+Na]+	214.087218	149.0
[M-H]-	190.090724	143.9
[M+NH4]+	209.131823	163.6
[M+K]+	230.061158	148.2
[M+H-H2O]+	174.095260	138.0
[M+HCOO]-	236.096201	161.0
[M+CH3COO]-	250.111851	186.5
[M+Na-2H]-	212.072666	144.4
[M]+	191.09745142	148.0
[M]-	191.09854858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe