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

12
Patents

170.07654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.08382 137.2
[M+Na]+ 193.06576 142.0
[M-H]- 169.06926 140.0
[M+NH4]+ 188.11036 157.8
[M+K]+ 209.03970 139.7
[M+H-H2O]+ 153.07380 131.7
[M+HCOO]- 215.07474 151.7
[M+CH3COO]- 229.09039 176.7
[M+Na-2H]- 191.05121 138.0
[M]+ 170.07599 134.4
[M]- 170.07709 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