CID 5278224

6-chloro-1,4-dihydro-2,3-benzodithiine

Structural Information

Molecular Formula
C8H7ClS2
SMILES
C1C2=C(CSS1)C=C(C=C2)Cl
InChI
InChI=1S/C8H7ClS2/c9-8-2-1-6-4-10-11-5-7(6)3-8/h1-3H,4-5H2
InChIKey
YWCRWJSGAWJAQW-UHFFFAOYSA-N
Compound name
6-chloro-1,4-dihydro-2,3-benzodithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

201.96777 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.97505 132.2
[M+Na]+ 224.95699 141.4
[M-H]- 200.96049 136.6
[M+NH4]+ 220.00159 154.2
[M+K]+ 240.93093 136.1
[M+H-H2O]+ 184.96503 128.6
[M+HCOO]- 246.96597 139.0
[M+CH3COO]- 260.98162 145.3
[M+Na-2H]- 222.94244 136.1
[M]+ 201.96722 133.4
[M]- 201.96832 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