CID 104386

Isooctyl 3-mercaptopropionate

Structural Information

Molecular Formula

C₁₁H₂₂O₂S

SMILES

CC(C)CCCCCOC(=O)CCS

InChI

InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3

InChIKey

ZHUWXKIPGGZNJW-UHFFFAOYSA-N

Compound name

6-methylheptyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2139
Patents: 218.13405 Da
Monoisotopic Mass: 3.5
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]+	219.14133	153.5
[M+Na]+	241.12327	161.7
[M+NH4]+	236.16787	160.7
[M+K]+	257.09721	154.2
[M-H]-	217.12677	152.4
[M+Na-2H]-	239.10872	154.6
[M]+	218.13350	154.6
[M]-	218.13460	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe