CID 80232354

1-(4-methylthiophen-3-yl)butan-1-one

Structural Information

Molecular Formula
C9H12OS
SMILES
CCCC(=O)C1=CSC=C1C
InChI
InChI=1S/C9H12OS/c1-3-4-9(10)8-6-11-5-7(8)2/h5-6H,3-4H2,1-2H3
InChIKey
AIUIGJDUIQCHEQ-UHFFFAOYSA-N
Compound name
1-(4-methylthiophen-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.06088 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06816 135.9
[M+Na]+ 191.05010 144.6
[M-H]- 167.05360 140.1
[M+NH4]+ 186.09470 159.1
[M+K]+ 207.02404 142.5
[M+H-H2O]+ 151.05814 130.9
[M+HCOO]- 213.05908 155.2
[M+CH3COO]- 227.07473 178.4
[M+Na-2H]- 189.03555 136.4
[M]+ 168.06033 139.3
[M]- 168.06143 139.3
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.