CID 1550999

Tenylidone

Structural Information

Molecular Formula
C16H14OS2
SMILES
C1C/C(=C\C2=CC=CS2)/C(=O)/C(=C/C3=CC=CS3)/C1
InChI
InChI=1S/C16H14OS2/c17-16-12(10-14-6-2-8-18-14)4-1-5-13(16)11-15-7-3-9-19-15/h2-3,6-11H,1,4-5H2/b12-10+,13-11+
InChIKey
KHXBULXCCPIELT-DCIPZJNNSA-N
Compound name
(2E,6E)-2,6-bis(thiophen-2-ylmethylidene)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

89
Patents

286.0486 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.055876 168.0
[M+Na]+ 309.037818 177.7
[M-H]- 285.041324 178.3
[M+NH4]+ 304.082423 188.5
[M+K]+ 325.011758 171.0
[M+H-H2O]+ 269.045860 162.8
[M+HCOO]- 331.046801 182.7
[M+CH3COO]- 345.062451 180.4
[M+Na-2H]- 307.023266 163.8
[M]+ 286.04805142 168.3
[M]- 286.04914858 168.3
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