CID 678545

31772-43-7

Structural Information

Molecular Formula
C8H9ClOS
SMILES
CC1=CC(=C(S1)C)C(=O)CCl
InChI
InChI=1S/C8H9ClOS/c1-5-3-7(6(2)11-5)8(10)4-9/h3H,4H2,1-2H3
InChIKey
JHVAHFKUIQIYAI-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,5-dimethylthiophen-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

188.00627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.01355 137.0
[M+Na]+ 210.99549 147.6
[M-H]- 186.99899 141.8
[M+NH4]+ 206.04009 160.5
[M+K]+ 226.96943 143.8
[M+H-H2O]+ 171.00353 133.4
[M+HCOO]- 233.00447 152.1
[M+CH3COO]- 247.02012 180.4
[M+Na-2H]- 208.98094 137.0
[M]+ 188.00572 142.2
[M]- 188.00682 142.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe