CID 119016

36568-23-7

Structural Information

Molecular Formula
C11H14S2
SMILES
CC1=CC2=C(CSCSC2)C=C1C
InChI
InChI=1S/C11H14S2/c1-8-3-10-5-12-7-13-6-11(10)4-9(8)2/h3-4H,5-7H2,1-2H3
InChIKey
SMVKOIBFWKSJBJ-UHFFFAOYSA-N
Compound name
7,8-dimethyl-1,5-dihydro-2,4-benzodithiepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.0537 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.06098 142.3
[M+Na]+ 233.04292 147.4
[M-H]- 209.04642 147.1
[M+NH4]+ 228.08752 161.4
[M+K]+ 249.01686 147.6
[M+H-H2O]+ 193.05096 138.1
[M+HCOO]- 255.05190 151.7
[M+CH3COO]- 269.06755 153.5
[M+Na-2H]- 231.02837 143.2
[M]+ 210.05315 139.3
[M]- 210.05425 139.3
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

No patent data available for this compound.