CID 72160

Tiquizium bromide

Structural Information

Molecular Formula
C19H24NS2
SMILES
C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2
InChI
InChI=1S/C19H24NS2/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3/q+1/t16-,20-/m1/s1
InChIKey
ZGSDGGRVFIYKKE-OXQOHEQNSA-N
Compound name
(5R,9aR)-7-(dithiophen-2-ylmethylidene)-5-methyl-1,2,3,4,6,8,9,9a-octahydroquinolizin-5-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

841
Patents

330.135 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14228 175.9
[M+Na]+ 353.12422 182.3
[M-H]- 329.12772 184.4
[M+NH4]+ 348.16882 195.5
[M+K]+ 369.09816 171.2
[M+H-H2O]+ 313.13226 172.5
[M+HCOO]- 375.13320 183.7
[M+CH3COO]- 389.14885 185.7
[M+Na-2H]- 351.10967 174.8
[M]+ 330.13445 171.5
[M]- 330.13555 171.5
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

patents stripe