CID 119057001

4-(methanesulfonylmethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C8H14O3S
SMILES
CS(=O)(=O)CC1CCC(=O)CC1
InChI
InChI=1S/C8H14O3S/c1-12(10,11)6-7-2-4-8(9)5-3-7/h7H,2-6H2,1H3
InChIKey
VGYRBVCJFWJEJB-UHFFFAOYSA-N
Compound name
4-(methylsulfonylmethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

190.06636 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.07364 138.4
[M+Na]+ 213.05558 145.1
[M-H]- 189.05908 141.7
[M+NH4]+ 208.10018 158.5
[M+K]+ 229.02952 143.3
[M+H-H2O]+ 173.06362 133.5
[M+HCOO]- 235.06456 153.4
[M+CH3COO]- 249.08021 178.3
[M+Na-2H]- 211.04103 141.2
[M]+ 190.06581 138.1
[M]- 190.06691 138.1
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