CID 116943

Hexanedioic acid, 2-mercaptoethyl methyl ester

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 150.6
[M+Na]+ 243.06615 158.4
[M+NH4]+ 238.11075 156.7
[M+K]+ 259.04009 152.3
[M-H]- 219.06965 148.3
[M+Na-2H]- 241.05160 151.2
[M]+ 220.07638 151.1
[M]- 220.07748 151.1
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.