CID 3087756

4-(6,11-dihydrodibenzo(b,e)thiepin-11-ylidene)-1-methyltetrahydrothiopyranium iodide

Structural Information

Molecular Formula
C20H21S2
SMILES
C[S+]1CCC(=C2C3=CC=CC=C3CSC4=CC=CC=C42)CC1
InChI
InChI=1S/C20H21S2/c1-22-12-10-15(11-13-22)20-17-7-3-2-6-16(17)14-21-19-9-5-4-8-18(19)20/h2-9H,10-14H2,1H3/q+1
InChIKey
GCOUTULYSCNDNA-UHFFFAOYSA-N
Compound name
11-(1-methylthian-1-ium-4-ylidene)-6H-benzo[c][1]benzothiepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.10846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.11574 168.5
[M+Na]+ 348.09768 182.6
[M+NH4]+ 343.14228 180.4
[M+K]+ 364.07162 171.3
[M-H]- 324.10118 176.6
[M+Na-2H]- 346.08313 176.5
[M]+ 325.10791 174.4
[M]- 325.10901 174.4
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.