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]+ 145.068156 130.5
[M+Na]+ 167.050098 137.9
[M-H]- 143.053604 134.4
[M+NH4]+ 162.094703 154.5
[M+K]+ 183.024038 136.9
[M+H-H2O]+ 127.058140 126.0
[M+HCOO]- 189.059081 147.6
[M+CH3COO]- 203.074731 173.2
[M+Na-2H]- 165.035546 130.2
[M]+ 144.06033142 130.4
[M]- 144.06142858 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