CID 5744072

5-butyl-2(3h)-thiophenone

Structural Information

Molecular Formula
C8H12OS
SMILES
CCCCC1=CCC(=O)S1
InChI
InChI=1S/C8H12OS/c1-2-3-4-7-5-6-8(9)10-7/h5H,2-4,6H2,1H3
InChIKey
ZHGXMYUCVUMSCH-UHFFFAOYSA-N
Compound name
5-butyl-3H-thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.06088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.06816 132.6
[M+Na]+ 179.05010 141.0
[M-H]- 155.05360 136.6
[M+NH4]+ 174.09470 156.3
[M+K]+ 195.02404 139.0
[M+H-H2O]+ 139.05814 127.8
[M+HCOO]- 201.05908 152.0
[M+CH3COO]- 215.07473 175.0
[M+Na-2H]- 177.03555 133.9
[M]+ 156.06033 135.0
[M]- 156.06143 135.0
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.