CID 201345

5819-70-5

Structural Information

Molecular Formula

C₁₇H₂₉NO₄S

SMILES

CCCCCCCCOC1=C(C=C(C=C1)N)CS(=O)(=O)CCO

InChI

InChI=1S/C17H29NO4S/c1-2-3-4-5-6-7-11-22-17-9-8-16(18)13-15(17)14-23(20,21)12-10-19/h8-9,13,19H,2-7,10-12,14,18H2,1H3

InChIKey

KDRZMXOBFMAAIJ-UHFFFAOYSA-N

Compound name

2-[(5-amino-2-octoxyphenyl)methylsulfonyl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 343.18173 Da
Monoisotopic Mass: 3.1
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]+	344.189006	182.1
[M+Na]+	366.170948	186.7
[M-H]-	342.174454	182.7
[M+NH4]+	361.215553	194.8
[M+K]+	382.144888	181.8
[M+H-H2O]+	326.178990	174.7
[M+HCOO]-	388.179931	197.1
[M+CH3COO]-	402.195581	210.2
[M+Na-2H]-	364.156396	181.7
[M]+	343.18118142	187.8
[M]-	343.18227858	187.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.