CID 43370297

4-(5-chlorothiophen-2-yl)butan-2-one

Structural Information

Molecular Formula
C8H9ClOS
SMILES
CC(=O)CCC1=CC=C(S1)Cl
InChI
InChI=1S/C8H9ClOS/c1-6(10)2-3-7-4-5-8(9)11-7/h4-5H,2-3H2,1H3
InChIKey
JIIAJJTWXULCBX-UHFFFAOYSA-N
Compound name
4-(5-chlorothiophen-2-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.00627 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01355 138.0
[M+Na]+ 210.99549 147.8
[M-H]- 186.99899 142.4
[M+NH4]+ 206.04009 161.3
[M+K]+ 226.96943 144.0
[M+H-H2O]+ 171.00353 134.0
[M+HCOO]- 233.00447 153.1
[M+CH3COO]- 247.02012 179.3
[M+Na-2H]- 208.98094 138.6
[M]+ 188.00572 142.8
[M]- 188.00682 142.8
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.