CID 3064481

104794-14-1

Structural Information

Molecular Formula
C11H16NO2S2
SMILES
CCOC(=O)C1CCC[N+](=C2SC=CS2)C1
InChI
InChI=1S/C11H16NO2S2/c1-2-14-10(13)9-4-3-5-12(8-9)11-15-6-7-16-11/h6-7,9H,2-5,8H2,1H3/q+1
InChIKey
FVIKENNXHXMNEZ-UHFFFAOYSA-N
Compound name
ethyl 1-(1,3-dithiol-2-ylidene)piperidin-1-ium-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

258.06226 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.06954 155.6
[M+Na]+ 281.05148 162.1
[M-H]- 257.05498 160.7
[M+NH4]+ 276.09608 173.3
[M+K]+ 297.02542 152.9
[M+H-H2O]+ 241.05952 152.0
[M+HCOO]- 303.06046 165.3
[M+CH3COO]- 317.07611 181.5
[M+Na-2H]- 279.03693 155.4
[M]+ 258.06171 153.5
[M]- 258.06281 153.5
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