CID 123511

43076-59-1

Structural Information

Molecular Formula
C8H9ClOS
SMILES
C1=CSC(=C1)C(=O)CCCCl
InChI
InChI=1S/C8H9ClOS/c9-5-1-3-7(10)8-4-2-6-11-8/h2,4,6H,1,3,5H2
InChIKey
NPFQPHILVMHTKP-UHFFFAOYSA-N
Compound name
4-chloro-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

188.00627 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01355 138.9
[M+Na]+ 210.99549 147.8
[M-H]- 186.99899 142.9
[M+NH4]+ 206.04009 161.8
[M+K]+ 226.96943 144.0
[M+H-H2O]+ 171.00353 134.6
[M+HCOO]- 233.00447 154.0
[M+CH3COO]- 247.02012 178.2
[M+Na-2H]- 208.98094 140.1
[M]+ 188.00572 143.3
[M]- 188.00682 143.3
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

patents stripe