CID 588885

4-(methylthio)cyclohexanone

Structural Information

Molecular Formula
C7H12OS
SMILES
CSC1CCC(=O)CC1
InChI
InChI=1S/C7H12OS/c1-9-7-4-2-6(8)3-5-7/h7H,2-5H2,1H3
InChIKey
YHXHISIUWJDEDK-UHFFFAOYSA-N
Compound name
4-methylsulfanylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

144.06088 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.068156 128.1
[M+Na]+ 167.050098 134.6
[M-H]- 143.053604 131.5
[M+NH4]+ 162.094703 150.2
[M+K]+ 183.024038 133.0
[M+H-H2O]+ 127.058140 123.2
[M+HCOO]- 189.059081 144.1
[M+CH3COO]- 203.074731 172.5
[M+Na-2H]- 165.035546 130.4
[M]+ 144.06033142 126.4
[M]- 144.06142858 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

No literature data available for this compound.

Patent stripe

patents stripe