CID 57046565

Dtxsid701247125

Structural Information

Molecular Formula
C9H14OS
SMILES
CC(=O)C=CC1CCCSC1
InChI
InChI=1S/C9H14OS/c1-8(10)4-5-9-3-2-6-11-7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKey
OFRGHVLUBPEFPT-UHFFFAOYSA-N
Compound name
4-(thian-3-yl)but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

170.07654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.083816 137.2
[M+Na]+ 193.065758 142.0
[M-H]- 169.069264 140.0
[M+NH4]+ 188.110363 157.8
[M+K]+ 209.039698 139.7
[M+H-H2O]+ 153.073800 131.7
[M+HCOO]- 215.074741 151.7
[M+CH3COO]- 229.090391 176.7
[M+Na-2H]- 191.051206 138.0
[M]+ 170.07599142 134.4
[M]- 170.07708858 134.4
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

patents stripe