CID 16100178

851547-78-9

Structural Information

Molecular Formula
C7H7ClOS
SMILES
C1=CSC=C1CC(=O)CCl
InChI
InChI=1S/C7H7ClOS/c8-4-7(9)3-6-1-2-10-5-6/h1-2,5H,3-4H2
InChIKey
IITPTOODLRHTDB-UHFFFAOYSA-N
Compound name
1-chloro-3-thiophen-3-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

173.99062 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.997896 134.3
[M+Na]+ 196.979838 143.7
[M-H]- 172.983344 138.5
[M+NH4]+ 192.024443 157.8
[M+K]+ 212.953778 140.1
[M+H-H2O]+ 156.987880 130.2
[M+HCOO]- 218.988821 149.8
[M+CH3COO]- 233.004471 175.2
[M+Na-2H]- 194.965286 136.0
[M]+ 173.99007142 138.4
[M]- 173.99116858 138.4
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