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 162.9
[M+Na]+ 299.01708 169.9
[M-H]- 275.02058 169.5
[M+NH4]+ 294.06168 181.2
[M+K]+ 314.99102 165.2
[M+H-H2O]+ 259.02512 157.2
[M+HCOO]- 321.02606 173.9
[M+CH3COO]- 335.04171 195.1
[M+Na-2H]- 297.00253 159.0
[M]+ 276.02731 164.3
[M]- 276.02841 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