CID 92340

Molinate sulfoxide

Structural Information

Molecular Formula

C₉H₁₇NO₂S

SMILES

CCS(=O)C(=O)N1CCCCCC1

InChI

InChI=1S/C9H17NO2S/c1-2-13(12)9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3

InChIKey

AQZLABPGWGSAER-UHFFFAOYSA-N

Compound name

azepan-1-yl(ethylsulfinyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 17
Patents: 203.098 Da
Monoisotopic Mass: 0.8
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]+	204.105276	140.7
[M+Na]+	226.087218	142.8
[M-H]-	202.090724	143.0
[M+NH4]+	221.131823	157.1
[M+K]+	242.061158	146.3
[M+H-H2O]+	186.095260	134.3
[M+HCOO]-	248.096201	152.6
[M+CH3COO]-	262.111851	183.4
[M+Na-2H]-	224.072666	140.2
[M]+	203.09745142	135.8
[M]-	203.09854858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe