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

3
Patents

276.02786 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.035136 162.9
[M+Na]+ 299.017078 169.9
[M-H]- 275.020584 169.5
[M+NH4]+ 294.061683 181.2
[M+K]+ 314.991018 165.2
[M+H-H2O]+ 259.025120 157.2
[M+HCOO]- 321.026061 173.9
[M+CH3COO]- 335.041711 195.1
[M+Na-2H]- 297.002526 159.0
[M]+ 276.02731142 164.3
[M]- 276.02840858 164.3
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