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

106
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

literature stripe

Patent stripe

patents stripe