CID 298608

500891-66-7

Structural Information

Molecular Formula
C10H14OS
SMILES
CCCC(=O)C1=C(SC(=C1)C)C
InChI
InChI=1S/C10H14OS/c1-4-5-10(11)9-6-7(2)12-8(9)3/h6H,4-5H2,1-3H3
InChIKey
MCYYNHOPHDOATQ-UHFFFAOYSA-N
Compound name
1-(2,5-dimethylthiophen-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.07654 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.08382 139.3
[M+Na]+ 205.06576 148.4
[M-H]- 181.06926 143.8
[M+NH4]+ 200.11036 162.3
[M+K]+ 221.03970 146.1
[M+H-H2O]+ 165.07380 134.5
[M+HCOO]- 227.07474 158.3
[M+CH3COO]- 241.09039 182.6
[M+Na-2H]- 203.05121 138.8
[M]+ 182.07599 143.5
[M]- 182.07709 143.5
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.