CID 15557503

58119-67-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

159.97496 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.98224 128.8
[M+Na]+ 182.96418 139.4
[M-H]- 158.96768 133.5
[M+NH4]+ 178.00878 153.1
[M+K]+ 198.93812 136.1
[M+H-H2O]+ 142.97222 125.2
[M+HCOO]- 204.97316 144.5
[M+CH3COO]- 218.98881 173.3
[M+Na-2H]- 180.94963 130.4
[M]+ 159.97441 132.9
[M]- 159.97551 132.9
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