CID 64165149

1-cyclopropyl-3-(methylsulfanyl)propan-1-one

Structural Information

Molecular Formula
C7H12OS
SMILES
CSCCC(=O)C1CC1
InChI
InChI=1S/C7H12OS/c1-9-5-4-7(8)6-2-3-6/h6H,2-5H2,1H3
InChIKey
IKKMNMPKJRLUFY-UHFFFAOYSA-N
Compound name
1-cyclopropyl-3-methylsulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

144.06088 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06816 126.9
[M+Na]+ 167.05010 135.4
[M-H]- 143.05360 131.6
[M+NH4]+ 162.09470 144.0
[M+K]+ 183.02404 133.4
[M+H-H2O]+ 127.05814 120.8
[M+HCOO]- 189.05908 144.9
[M+CH3COO]- 203.07473 178.1
[M+Na-2H]- 165.03555 129.6
[M]+ 144.06033 131.7
[M]- 144.06143 131.7
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.