CID 5278214

Rd3-0028

Structural Information

Molecular Formula
C8H8S2
SMILES
C1C2=CC=CC=C2CSS1
InChI
InChI=1S/C8H8S2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-4H,5-6H2
InChIKey
KGFBVQXWAXWGDL-UHFFFAOYSA-N
Compound name
1,4-dihydro-2,3-benzodithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

311
Patents

168.00674 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.01402 126.6
[M+Na]+ 190.99596 134.6
[M-H]- 166.99946 130.7
[M+NH4]+ 186.04056 148.9
[M+K]+ 206.96990 130.7
[M+H-H2O]+ 151.00400 121.8
[M+HCOO]- 213.00494 138.0
[M+CH3COO]- 227.02059 139.8
[M+Na-2H]- 188.98141 131.6
[M]+ 168.00619 125.7
[M]- 168.00729 125.7
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