CID 23434136

1,3-dichloro-4,5,6,7-tetrahydro-2-benzothiophen-4-one

Structural Information

Molecular Formula
C8H6Cl2OS
SMILES
C1CC2=C(SC(=C2C(=O)C1)Cl)Cl
InChI
InChI=1S/C8H6Cl2OS/c9-7-4-2-1-3-5(11)6(4)8(10)12-7/h1-3H2
InChIKey
ZNWYWECRFKSGNU-UHFFFAOYSA-N
Compound name
1,3-dichloro-6,7-dihydro-5H-2-benzothiophen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

219.95164 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.95892 142.2
[M+Na]+ 242.94086 153.7
[M-H]- 218.94436 147.0
[M+NH4]+ 237.98546 165.9
[M+K]+ 258.91480 148.1
[M+H-H2O]+ 202.94890 139.8
[M+HCOO]- 264.94984 150.4
[M+CH3COO]- 278.96549 155.9
[M+Na-2H]- 240.92631 143.2
[M]+ 219.95109 145.5
[M]- 219.95219 145.5
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