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
1
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]+ 165.04024 132.9
[M+Na]+ 187.02218 140.2
[M-H]- 163.02568 133.3
[M+NH4]+ 182.06678 154.2
[M+K]+ 202.99612 138.0
[M+H-H2O]+ 147.03022 128.2
[M+HCOO]- 209.03116 143.1
[M+CH3COO]- 223.04681 178.3
[M+Na-2H]- 185.00763 133.4
[M]+ 164.03241 136.4
[M]- 164.03351 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.