CID 108983

Bis(2-mercaptoethyl) glutarate

Structural Information

Molecular Formula
C9H16O4S2
SMILES
C(CC(=O)OCCS)CC(=O)OCCS
InChI
InChI=1S/C9H16O4S2/c10-8(12-4-6-14)2-1-3-9(11)13-5-7-15/h14-15H,1-7H2
InChIKey
UDUCJYFINGFFDE-UHFFFAOYSA-N
Compound name
bis(2-sulfanylethyl) pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

252.049 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.05628 156.7
[M+Na]+ 275.03822 163.5
[M+NH4]+ 270.08282 162.9
[M+K]+ 291.01216 155.8
[M-H]- 251.04172 154.6
[M+Na-2H]- 273.02367 156.4
[M]+ 252.04845 157.6
[M]- 252.04955 157.6
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

patents stripe