CID 3063399

1,3-hexanedione, 2-(1,3-dithiol-2-ylidene)-5-methyl-1-phenyl-

Structural Information

Molecular Formula
C16H16O2S2
SMILES
CC(C)CC(=O)C(=C1SC=CS1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16O2S2/c1-11(2)10-13(17)14(16-19-8-9-20-16)15(18)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
InChIKey
JBIQLHINADMORY-UHFFFAOYSA-N
Compound name
2-(1,3-dithiol-2-ylidene)-5-methyl-1-phenylhexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

304.05917 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06645 172.4
[M+Na]+ 327.04839 177.3
[M-H]- 303.05189 178.3
[M+NH4]+ 322.09299 189.2
[M+K]+ 343.02233 172.8
[M+H-H2O]+ 287.05643 166.2
[M+HCOO]- 349.05737 181.7
[M+CH3COO]- 363.07302 200.7
[M+Na-2H]- 325.03384 167.2
[M]+ 304.05862 173.5
[M]- 304.05972 173.5
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