CID 80572

2-acetyl-5-chlorothiophene

Structural Information

Molecular Formula
C6H5ClOS
SMILES
CC(=O)C1=CC=C(S1)Cl
InChI
InChI=1S/C6H5ClOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
InChIKey
HTZGPEHWQCRXGZ-UHFFFAOYSA-N
Compound name
1-(5-chlorothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

519
Patents

159.97496 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.98224 130.0
[M+Na]+ 182.96418 142.2
[M+NH4]+ 178.00878 139.9
[M+K]+ 198.93812 135.5
[M-H]- 158.96768 131.8
[M+Na-2H]- 180.94963 135.4
[M]+ 159.97441 133.0
[M]- 159.97551 133.0
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