CID 174418

2-butanone, 3,3-bis(methylthio)-

Structural Information

Molecular Formula
C6H12OS2
SMILES
CC(=O)C(C)(SC)SC
InChI
InChI=1S/C6H12OS2/c1-5(7)6(2,8-3)9-4/h1-4H3
InChIKey
SCVYHLNMCZVKKU-UHFFFAOYSA-N
Compound name
3,3-bis(methylsulfanyl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

164.03296 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.040236 132.9
[M+Na]+ 187.022178 140.2
[M-H]- 163.025684 133.3
[M+NH4]+ 182.066783 154.2
[M+K]+ 202.996118 138.0
[M+H-H2O]+ 147.030220 128.2
[M+HCOO]- 209.031161 143.1
[M+CH3COO]- 223.046811 178.3
[M+Na-2H]- 185.007626 133.4
[M]+ 164.03241142 136.4
[M]- 164.03350858 136.4
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.