CID 155822620

3-[2-(methylsulfanyl)ethyl]cyclobutan-1-one

Structural Information

Molecular Formula
C7H12OS
SMILES
CSCCC1CC(=O)C1
InChI
InChI=1S/C7H12OS/c1-9-3-2-6-4-7(8)5-6/h6H,2-5H2,1H3
InChIKey
BENBIAUQEVYQNU-UHFFFAOYSA-N
Compound name
3-(2-methylsulfanylethyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.06088 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.068156 123.5
[M+Na]+ 167.050098 129.2
[M-H]- 143.053604 127.1
[M+NH4]+ 162.094703 139.1
[M+K]+ 183.024038 130.8
[M+H-H2O]+ 127.058140 113.2
[M+HCOO]- 189.059081 140.3
[M+CH3COO]- 203.074731 177.9
[M+Na-2H]- 165.035546 125.9
[M]+ 144.06033142 133.9
[M]- 144.06142858 133.9
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.