CID 155820031

69261-28-5

Structural Information

Molecular Formula
C9H14O3S
SMILES
CCOC(=O)C1(C(=O)CCCS1)C
InChI
InChI=1S/C9H14O3S/c1-3-12-8(11)9(2)7(10)5-4-6-13-9/h3-6H2,1-2H3
InChIKey
MMRFOXXLBNRKSH-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-3-oxothiane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.06636 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.07364 142.0
[M+Na]+ 225.05558 148.2
[M-H]- 201.05908 145.3
[M+NH4]+ 220.10018 163.5
[M+K]+ 241.02952 147.3
[M+H-H2O]+ 185.06362 137.5
[M+HCOO]- 247.06456 156.9
[M+CH3COO]- 261.08021 181.4
[M+Na-2H]- 223.04103 144.0
[M]+ 202.06581 142.9
[M]- 202.06691 142.9
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.