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 181.3
[M+Na]+ 362.11332 185.2
[M-H]- 338.11682 188.8
[M+NH4]+ 357.15792 196.0
[M+K]+ 378.08726 177.2
[M+H-H2O]+ 322.12136 178.5
[M+HCOO]- 384.12230 186.6
[M+CH3COO]- 398.13795 189.2
[M+Na-2H]- 360.09877 182.2
[M]+ 339.12355 174.3
[M]- 339.12465 174.3
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.