CID 3041503

Piperidylthiambutene

Structural Information

Molecular Formula
C17H21NS2
SMILES
CC(C=C(C1=CC=CS1)C2=CC=CS2)N3CCCCC3
InChI
InChI=1S/C17H21NS2/c1-14(18-9-3-2-4-10-18)13-15(16-7-5-11-19-16)17-8-6-12-20-17/h5-8,11-14H,2-4,9-10H2,1H3
InChIKey
FQRWJLVMJCKSME-UHFFFAOYSA-N
Compound name
1-(4,4-dithiophen-2-ylbut-3-en-2-yl)piperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

303.11154 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11882 172.2
[M+Na]+ 326.10076 178.7
[M-H]- 302.10426 180.5
[M+NH4]+ 321.14536 190.2
[M+K]+ 342.07470 173.6
[M+H-H2O]+ 286.10880 165.7
[M+HCOO]- 348.10974 182.9
[M+CH3COO]- 362.12539 182.8
[M+Na-2H]- 324.08621 166.8
[M]+ 303.11099 171.6
[M]- 303.11209 171.6
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