CID 5278226

6-tert-butyl-1,4-dihydro-2,3-benzodithiine

Structural Information

Molecular Formula
C12H16S2
SMILES
CC(C)(C)C1=CC2=C(CSSC2)C=C1
InChI
InChI=1S/C12H16S2/c1-12(2,3)11-5-4-9-7-13-14-8-10(9)6-11/h4-6H,7-8H2,1-3H3
InChIKey
SMKOLMVYMLYZKM-UHFFFAOYSA-N
Compound name
6-tert-butyl-1,4-dihydro-2,3-benzodithiine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

224.06934 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07662 145.7
[M+Na]+ 247.05856 153.0
[M-H]- 223.06206 149.5
[M+NH4]+ 242.10316 166.0
[M+K]+ 263.03250 148.5
[M+H-H2O]+ 207.06660 140.6
[M+HCOO]- 269.06754 154.2
[M+CH3COO]- 283.08319 187.9
[M+Na-2H]- 245.04401 148.7
[M]+ 224.06879 145.8
[M]- 224.06989 145.8
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

No patent data available for this compound.