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]+ 221.084206 149.5
[M+Na]+ 243.066148 155.3
[M-H]- 219.069654 149.5
[M+NH4]+ 238.110753 168.3
[M+K]+ 259.040088 154.8
[M+H-H2O]+ 203.074190 143.8
[M+HCOO]- 265.075131 166.2
[M+CH3COO]- 279.090781 186.4
[M+Na-2H]- 241.051596 149.4
[M]+ 220.07638142 156.9
[M]- 220.07747858 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.