CID 372640

Nsc648094

Structural Information

Molecular Formula
C9H14O2S2
SMILES
CC1(SCCCS1)C2CC(=O)OC2
InChI
InChI=1S/C9H14O2S2/c1-9(12-3-2-4-13-9)7-5-8(10)11-6-7/h7H,2-6H2,1H3
InChIKey
CLHPEMRNSBJEBR-UHFFFAOYSA-N
Compound name
4-(2-methyl-1,3-dithian-2-yl)oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.04352 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.05080 144.9
[M+Na]+ 241.03274 151.3
[M-H]- 217.03624 151.3
[M+NH4]+ 236.07734 166.3
[M+K]+ 257.00668 149.8
[M+H-H2O]+ 201.04078 140.8
[M+HCOO]- 263.04172 154.0
[M+CH3COO]- 277.05737 157.0
[M+Na-2H]- 239.01819 145.1
[M]+ 218.04297 143.1
[M]- 218.04407 143.1
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.