CID 20467087

1-methanesulfinyl-3,3-dimethylbutan-2-one

Structural Information

Molecular Formula
C7H14O2S
SMILES
CC(C)(C)C(=O)CS(=O)C
InChI
InChI=1S/C7H14O2S/c1-7(2,3)6(8)5-10(4)9/h5H2,1-4H3
InChIKey
USJXTVWHVHBGEX-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-methylsulfinylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

162.07146 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07874 133.7
[M+Na]+ 185.06068 140.9
[M-H]- 161.06418 134.5
[M+NH4]+ 180.10528 155.2
[M+K]+ 201.03462 140.4
[M+H-H2O]+ 145.06872 129.5
[M+HCOO]- 207.06966 149.0
[M+CH3COO]- 221.08531 177.5
[M+Na-2H]- 183.04613 135.2
[M]+ 162.07091 137.1
[M]- 162.07201 137.1
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