CID 474221

2-[2,3-bis(acetylsulfanyl)propoxy]acetic acid

Structural Information

Molecular Formula
C9H14O5S2
SMILES
CC(=O)SCC(COCC(=O)O)SC(=O)C
InChI
InChI=1S/C9H14O5S2/c1-6(10)15-5-8(16-7(2)11)3-14-4-9(12)13/h8H,3-5H2,1-2H3,(H,12,13)
InChIKey
JPGJMVOFEGOQFT-UHFFFAOYSA-N
Compound name
2-[2,3-bis(acetylsulfanyl)propoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.02826 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.03554 157.6
[M+Na]+ 289.01748 161.6
[M-H]- 265.02098 155.4
[M+NH4]+ 284.06208 173.1
[M+K]+ 304.99142 159.2
[M+H-H2O]+ 249.02552 151.6
[M+HCOO]- 311.02646 164.9
[M+CH3COO]- 325.04211 191.5
[M+Na-2H]- 287.00293 153.5
[M]+ 266.02771 163.0
[M]- 266.02881 163.0
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.