CID 3063400

1,3-butanedione, 2-(1,3-dithiol-2-ylidene)-1-(4-methylphenyl)-

Structural Information

Molecular Formula
C14H12O2S2
SMILES
CC1=CC=C(C=C1)C(=O)C(=C2SC=CS2)C(=O)C
InChI
InChI=1S/C14H12O2S2/c1-9-3-5-11(6-4-9)13(16)12(10(2)15)14-17-7-8-18-14/h3-8H,1-2H3
InChIKey
DJOBQEXRPVBJNA-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-1-(4-methylphenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

276.02786 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03514 160.5
[M+Na]+ 299.01708 170.5
[M+NH4]+ 294.06168 168.9
[M+K]+ 314.99102 162.9
[M-H]- 275.02058 163.4
[M+Na-2H]- 297.00253 165.4
[M]+ 276.02731 163.6
[M]- 276.02841 163.6
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