CID 3087758

1-methyl-4-(2-methyl-6,11-dihydrodibenzo(b,e)thiepin-11-ylidene)tetrahydrothiopyranium iodide

Structural Information

Molecular Formula
C21H23S2
SMILES
CC1=CC2=C(C=C1)SCC3=CC=CC=C3C2=C4CC[S+](CC4)C
InChI
InChI=1S/C21H23S2/c1-15-7-8-20-19(13-15)21(16-9-11-23(2)12-10-16)18-6-4-3-5-17(18)14-22-20/h3-8,13H,9-12,14H2,1-2H3/q+1
InChIKey
HVBBWUWZUUPCSU-UHFFFAOYSA-N
Compound name
2-methyl-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

339.1241 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.13138 173.1
[M+Na]+ 362.11332 187.4
[M+NH4]+ 357.15792 184.8
[M+K]+ 378.08726 176.0
[M-H]- 338.11682 181.2
[M+Na-2H]- 360.09877 180.7
[M]+ 339.12355 179.0
[M]- 339.12465 179.0
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.