CID 588909

5-(propan-2-yl)thiolan-3-one

Structural Information

Molecular Formula
C7H12OS
SMILES
CC(C)C1CC(=O)CS1
InChI
InChI=1S/C7H12OS/c1-5(2)7-3-6(8)4-9-7/h5,7H,3-4H2,1-2H3
InChIKey
ZMMJGZLCIJRYDL-UHFFFAOYSA-N
Compound name
5-propan-2-ylthiolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

144.06088 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06816 130.5
[M+Na]+ 167.05010 137.9
[M-H]- 143.05360 134.4
[M+NH4]+ 162.09470 154.5
[M+K]+ 183.02404 136.9
[M+H-H2O]+ 127.05814 126.0
[M+HCOO]- 189.05908 147.6
[M+CH3COO]- 203.07473 173.2
[M+Na-2H]- 165.03555 130.2
[M]+ 144.06033 130.4
[M]- 144.06143 130.4
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