CID 526949

5-methylthiolan-3-one

Structural Information

Molecular Formula
C5H8OS
SMILES
CC1CC(=O)CS1
InChI
InChI=1S/C5H8OS/c1-4-2-5(6)3-7-4/h4H,2-3H2,1H3
InChIKey
GYAWKNURSWKRNU-UHFFFAOYSA-N
Compound name
5-methylthiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

116.02959 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.03687 121.1
[M+Na]+ 139.01881 129.7
[M-H]- 115.02231 125.2
[M+NH4]+ 134.06341 146.2
[M+K]+ 154.99275 128.7
[M+H-H2O]+ 99.026850 116.9
[M+HCOO]- 161.02779 139.9
[M+CH3COO]- 175.04344 166.3
[M+Na-2H]- 137.00426 122.9
[M]+ 116.02904 120.9
[M]- 116.03014 120.9
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

patents stripe