CID 6455357

66747-12-4

Structural Information

Molecular Formula

C₉H₁₇NO₂S

SMILES

CCSC(=O)N1CCCC(CC1)O

InChI

InChI=1S/C9H17NO2S/c1-2-13-9(12)10-6-3-4-8(11)5-7-10/h8,11H,2-7H2,1H3

InChIKey

HZPHLHTXUVSHJJ-UHFFFAOYSA-N

Compound name

S-ethyl 4-hydroxyazepane-1-carbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.098 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]+	204.10528	142.8
[M+Na]+	226.08722	149.9
[M+NH4]+	221.13182	149.6
[M+K]+	242.06116	145.1
[M-H]-	202.09072	142.8
[M+Na-2H]-	224.07267	145.5
[M]+	203.09745	144.0
[M]-	203.09855	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.