CID 2757925

2-(chloroacetyl)thiophene

Structural Information

Molecular Formula
C6H5ClOS
SMILES
C1=CSC(=C1)C(=O)CCl
InChI
InChI=1S/C6H5ClOS/c7-4-5(8)6-2-1-3-9-6/h1-3H,4H2
InChIKey
KHOWLHQEABZKNA-UHFFFAOYSA-N
Compound name
2-chloro-1-thiophen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

274
Patents

159.97496 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.98224 129.7
[M+Na]+ 182.96418 139.5
[M-H]- 158.96768 134.1
[M+NH4]+ 178.00878 153.8
[M+K]+ 198.93812 136.2
[M+H-H2O]+ 142.97222 125.8
[M+HCOO]- 204.97316 145.5
[M+CH3COO]- 218.98881 172.2
[M+Na-2H]- 180.94963 131.9
[M]+ 159.97441 133.4
[M]- 159.97551 133.4
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