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

22
Patents

162.07146 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.078736 133.7
[M+Na]+ 185.060678 140.9
[M-H]- 161.064184 134.5
[M+NH4]+ 180.105283 155.2
[M+K]+ 201.034618 140.4
[M+H-H2O]+ 145.068720 129.5
[M+HCOO]- 207.069661 149.0
[M+CH3COO]- 221.085311 177.5
[M+Na-2H]- 183.046126 135.2
[M]+ 162.07091142 137.1
[M]- 162.07200858 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