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

102
Patents

144.06088 Da
Monoisotopic Mass

1.5
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

literature stripe

Patent stripe

patents stripe