CID 1827581

Trans-3-(6,11-dihydrodibenzo(b,e)thiepin-11-ylidene)propyltrimethylammonium iodide

Structural Information

Molecular Formula
C20H24NS
SMILES
C[N+](C)(C)CC/C=C/1\C2=CC=CC=C2CSC3=CC=CC=C31
InChI
InChI=1S/C20H24NS/c1-21(2,3)14-8-12-18-17-10-5-4-9-16(17)15-22-20-13-7-6-11-19(18)20/h4-7,9-13H,8,14-15H2,1-3H3/q+1/b18-12+
InChIKey
MJHKVNYPSBHJGK-LDADJPATSA-N
Compound name
[(3E)-3-(6H-benzo[c][1]benzothiepin-11-ylidene)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17021 173.3
[M+Na]+ 333.15215 178.1
[M-H]- 309.15565 180.4
[M+NH4]+ 328.19675 190.1
[M+K]+ 349.12609 171.7
[M+H-H2O]+ 293.16019 170.7
[M+HCOO]- 355.16113 187.5
[M+CH3COO]- 369.17678 205.7
[M+Na-2H]- 331.13760 179.8
[M]+ 310.16238 171.1
[M]- 310.16348 171.1
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.