CID 11687178

Propanamide, 3-mercapto-n-octyl-

Structural Information

Molecular Formula

C₁₁H₂₃NOS

SMILES

CCCCCCCCNC(=O)CCS

InChI

InChI=1S/C11H23NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14/h14H,2-10H2,1H3,(H,12,13)

InChIKey

IYOVXUVAJQPJPJ-UHFFFAOYSA-N

Compound name

N-octyl-3-sulfanylpropanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 30
Patents: 217.15004 Da
Monoisotopic Mass: 3.2
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]+	218.15732	153.5
[M+Na]+	240.13926	157.7
[M-H]-	216.14276	152.9
[M+NH4]+	235.18386	172.3
[M+K]+	256.11320	155.3
[M+H-H2O]+	200.14730	147.2
[M+HCOO]-	262.14824	170.5
[M+CH3COO]-	276.16389	192.1
[M+Na-2H]-	238.12471	153.6
[M]+	217.14949	157.8
[M]-	217.15059	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe