CID 3063398

1,3-hexanedione, 2-(1,3-dithiol-2-ylidene)-1-phenyl-

Structural Information

Molecular Formula
C15H14O2S2
SMILES
CCCC(=O)C(=C1SC=CS1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H14O2S2/c1-2-6-12(16)13(15-18-9-10-19-15)14(17)11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3
InChIKey
FQCWCIAQIPLQBI-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-phenylhexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

290.04352 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.05080 168.3
[M+Na]+ 313.03274 174.1
[M-H]- 289.03624 174.3
[M+NH4]+ 308.07734 185.7
[M+K]+ 329.00668 169.1
[M+H-H2O]+ 273.04078 162.1
[M+HCOO]- 335.04172 178.9
[M+CH3COO]- 349.05737 196.9
[M+Na-2H]- 311.01819 164.4
[M]+ 290.04297 169.5
[M]- 290.04407 169.5
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