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 177.6
[M+Na]+ 348.09768 181.3
[M-H]- 324.10118 185.0
[M+NH4]+ 343.14228 192.7
[M+K]+ 364.07162 173.3
[M+H-H2O]+ 308.10572 175.0
[M+HCOO]- 370.10666 183.3
[M+CH3COO]- 384.12231 185.7
[M+Na-2H]- 346.08313 179.5
[M]+ 325.10791 170.0
[M]- 325.10901 170.0
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.