CID 5476

Timepidium

Structural Information

Molecular Formula
C17H22NOS2
SMILES
C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C
InChI
InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1
InChIKey
PDYOTUCJOLELJU-UHFFFAOYSA-N
Compound name
3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

24
References

881
Patents

320.1143 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12158 171.9
[M+Na]+ 343.10352 180.2
[M-H]- 319.10702 180.9
[M+NH4]+ 338.14812 191.5
[M+K]+ 359.07746 169.8
[M+H-H2O]+ 303.11156 168.8
[M+HCOO]- 365.11250 183.2
[M+CH3COO]- 379.12815 195.1
[M+Na-2H]- 341.08897 170.5
[M]+ 320.11375 172.0
[M]- 320.11485 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe