CID 116943

2'-mercaptoethyl 5-carbomethoxypentanoate

Structural Information

Molecular Formula
C9H16O4S
SMILES
COC(=O)CCCCC(=O)OCCS
InChI
InChI=1S/C9H16O4S/c1-12-8(10)4-2-3-5-9(11)13-6-7-14/h14H,2-7H2,1H3
InChIKey
KPTJEIGJHHBFJH-UHFFFAOYSA-N
Compound name
1-O-methyl 6-O-(2-sulfanylethyl) hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.07693 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.08421 149.5
[M+Na]+ 243.06615 155.3
[M-H]- 219.06965 149.5
[M+NH4]+ 238.11075 168.3
[M+K]+ 259.04009 154.8
[M+H-H2O]+ 203.07419 143.8
[M+HCOO]- 265.07513 166.2
[M+CH3COO]- 279.09078 186.4
[M+Na-2H]- 241.05160 149.4
[M]+ 220.07638 156.9
[M]- 220.07748 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.