CID 255128

1-(5-chlorothiophen-2-yl)propan-1-one

Structural Information

Molecular Formula
C7H7ClOS
SMILES
CCC(=O)C1=CC=C(S1)Cl
InChI
InChI=1S/C7H7ClOS/c1-2-5(9)6-3-4-7(8)10-6/h3-4H,2H2,1H3
InChIKey
CSXZVAKERASYSU-UHFFFAOYSA-N
Compound name
1-(5-chlorothiophen-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

173.99062 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.997896 133.4
[M+Na]+ 196.979838 143.6
[M-H]- 172.983344 138.0
[M+NH4]+ 192.024443 157.2
[M+K]+ 212.953778 140.1
[M+H-H2O]+ 156.987880 129.6
[M+HCOO]- 218.988821 148.8
[M+CH3COO]- 233.004471 176.3
[M+Na-2H]- 194.965286 134.5
[M]+ 173.99007142 137.9
[M]- 173.99116858 137.9
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