CID 2763587

51335-90-1

Structural Information

Molecular Formula
C12H9ClOS
SMILES
CC(=O)C1=CC=C(S1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClOS/c1-8(14)11-6-7-12(15-11)9-2-4-10(13)5-3-9/h2-7H,1H3
InChIKey
HVTLXJWEZWEMHB-UHFFFAOYSA-N
Compound name
1-[5-(4-chlorophenyl)thiophen-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

236.00627 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.01355 149.4
[M+Na]+ 258.99549 160.0
[M-H]- 234.99899 157.2
[M+NH4]+ 254.04009 170.8
[M+K]+ 274.96943 154.6
[M+H-H2O]+ 219.00353 144.5
[M+HCOO]- 281.00447 165.0
[M+CH3COO]- 295.02012 187.8
[M+Na-2H]- 256.98094 149.8
[M]+ 236.00572 153.9
[M]- 236.00682 153.9
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