CID 81416

3-(octylthio)propionic acid

Structural Information

Molecular Formula

C₁₁H₂₂O₂S

SMILES

CCCCCCCCSCCC(=O)O

InChI

InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-9-14-10-8-11(12)13/h2-10H2,1H3,(H,12,13)

InChIKey

OIXUWMYLRUBAHK-UHFFFAOYSA-N

Compound name

3-octylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 310
Patents: 218.13405 Da
Monoisotopic Mass: 3.8
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]+	219.141326	153.1
[M+Na]+	241.123268	157.6
[M-H]-	217.126774	151.1
[M+NH4]+	236.167873	171.4
[M+K]+	257.097208	154.8
[M+H-H2O]+	201.131310	147.4
[M+HCOO]-	263.132251	167.9
[M+CH3COO]-	277.147901	187.3
[M+Na-2H]-	239.108716	152.4
[M]+	218.13350142	157.9
[M]-	218.13459858	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe