CID 14566452

1,1-bis(methylsulfanyl)pent-1-en-3-one

Structural Information

Molecular Formula
C7H12OS2
SMILES
CCC(=O)C=C(SC)SC
InChI
InChI=1S/C7H12OS2/c1-4-6(8)5-7(9-2)10-3/h5H,4H2,1-3H3
InChIKey
HIOPXAQWORSBBY-UHFFFAOYSA-N
Compound name
1,1-bis(methylsulfanyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.03296 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04024 135.6
[M+Na]+ 199.02218 142.2
[M-H]- 175.02568 135.8
[M+NH4]+ 194.06678 156.3
[M+K]+ 214.99612 139.2
[M+H-H2O]+ 159.03022 130.5
[M+HCOO]- 221.03116 146.0
[M+CH3COO]- 235.04681 180.2
[M+Na-2H]- 197.00763 133.9
[M]+ 176.03241 138.6
[M]- 176.03351 138.6
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.