CID 4245199

2-(methylthio)cyclohexanone

Structural Information

Molecular Formula
C7H12OS
SMILES
CSC1CCCCC1=O
InChI
InChI=1S/C7H12OS/c1-9-7-5-3-2-4-6(7)8/h7H,2-5H2,1H3
InChIKey
QFABNUVNDKOIEH-UHFFFAOYSA-N
Compound name
2-methylsulfanylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

144.06088 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.06816 128.1
[M+Na]+ 167.05010 134.6
[M-H]- 143.05360 131.5
[M+NH4]+ 162.09470 150.2
[M+K]+ 183.02404 133.0
[M+H-H2O]+ 127.05814 123.2
[M+HCOO]- 189.05908 144.1
[M+CH3COO]- 203.07473 172.5
[M+Na-2H]- 165.03555 130.4
[M]+ 144.06033 126.4
[M]- 144.06143 126.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe