CID 546093

(s)-3-mercaptohexyl pentanoate

Structural Information

Molecular Formula

C₁₁H₂₂O₂S

SMILES

CCCCC(=O)OCCC(CCC)S

InChI

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

InChIKey

VMHWVDZUYLYJAJ-UHFFFAOYSA-N

Compound name

3-sulfanylhexyl pentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.13405 Da
Monoisotopic Mass: 3.4
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	153.3
[M+Na]+	241.123268	158.2
[M-H]-	217.126774	153.0
[M+NH4]+	236.167873	172.4
[M+K]+	257.097208	156.8
[M+H-H2O]+	201.131310	147.6
[M+HCOO]-	263.132251	168.6
[M+CH3COO]-	277.147901	190.1
[M+Na-2H]-	239.108716	152.0
[M]+	218.13350142	159.4
[M]-	218.13459858	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe