CID 215997

36983-68-3

Structural Information

Molecular Formula
C15H20NS2
SMILES
C[N+]1(CCCC(C1)(C2=CC=CS2)C3=CC=CS3)C
InChI
InChI=1S/C15H20NS2/c1-16(2)9-5-8-15(12-16,13-6-3-10-17-13)14-7-4-11-18-14/h3-4,6-7,10-11H,5,8-9,12H2,1-2H3/q+1
InChIKey
DINJIKVVKKMKQN-UHFFFAOYSA-N
Compound name
1,1-dimethyl-3,3-dithiophen-2-ylpiperidin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.10373 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11101 157.9
[M+Na]+ 301.09295 167.5
[M-H]- 277.09645 167.1
[M+NH4]+ 296.13755 181.0
[M+K]+ 317.06689 157.6
[M+H-H2O]+ 261.10099 155.2
[M+HCOO]- 323.10193 170.8
[M+CH3COO]- 337.11758 187.2
[M+Na-2H]- 299.07840 160.2
[M]+ 278.10318 157.5
[M]- 278.10428 157.5
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

No patent data available for this compound.