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

literature stripe

Patent stripe

patents stripe