CID 10942778

4,4-bis(methylsulfanyl)but-3-en-2-one

Structural Information

Molecular Formula
C6H10OS2
SMILES
CC(=O)C=C(SC)SC
InChI
InChI=1S/C6H10OS2/c1-5(7)4-6(8-2)9-3/h4H,1-3H3
InChIKey
ICADXNGCMYDRDQ-UHFFFAOYSA-N
Compound name
4,4-bis(methylsulfanyl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

75
Patents

162.0173 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.02458 131.3
[M+Na]+ 185.00652 138.3
[M-H]- 161.01002 131.7
[M+NH4]+ 180.05112 152.5
[M+K]+ 200.98046 135.6
[M+H-H2O]+ 145.01456 126.3
[M+HCOO]- 207.01550 142.0
[M+CH3COO]- 221.03115 177.3
[M+Na-2H]- 182.99197 130.1
[M]+ 162.01675 134.0
[M]- 162.01785 134.0
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

No patent data available for this compound.