CID 474262

Methyl 4-oxo-4-(thiiran-2-ylmethylsulfanyl)butanoate

Structural Information

Molecular Formula
C8H12O3S2
SMILES
COC(=O)CCC(=O)SCC1CS1
InChI
InChI=1S/C8H12O3S2/c1-11-7(9)2-3-8(10)13-5-6-4-12-6/h6H,2-5H2,1H3
InChIKey
GXISCBQOVVOCRE-UHFFFAOYSA-N
Compound name
methyl 4-oxo-4-(thiiran-2-ylmethylsulfanyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.02278 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.03006 141.1
[M+Na]+ 243.01200 148.4
[M-H]- 219.01550 144.9
[M+NH4]+ 238.05660 155.0
[M+K]+ 258.98594 145.0
[M+H-H2O]+ 203.02004 134.4
[M+HCOO]- 265.02098 152.6
[M+CH3COO]- 279.03663 187.9
[M+Na-2H]- 240.99745 140.5
[M]+ 220.02223 148.1
[M]- 220.02333 148.1
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.