CID 89128

Octyl 3-mercaptopropionate

Structural Information

Molecular Formula

C₁₁H₂₂O₂S

SMILES

CCCCCCCCOC(=O)CCS

InChI

InChI=1S/C11H22O2S/c1-2-3-4-5-6-7-9-13-11(12)8-10-14/h14H,2-10H2,1H3

InChIKey

LWNSNYBMYBWJDN-UHFFFAOYSA-N

Compound name

octyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3665
Patents: 218.13405 Da
Monoisotopic Mass: 3.6
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	152.9
[M+Na]+	241.123268	158.0
[M-H]-	217.126774	152.5
[M+NH4]+	236.167873	172.1
[M+K]+	257.097208	156.2
[M+H-H2O]+	201.131310	147.1
[M+HCOO]-	263.132251	169.2
[M+CH3COO]-	277.147901	189.3
[M+Na-2H]-	239.108716	152.7
[M]+	218.13350142	159.6
[M]-	218.13459858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe