CID 3063396

2,8-dimethyl-5-(1,3-dithiol-2-ylidene)-4,6-nonanedione

Structural Information

Molecular Formula
C14H20O2S2
SMILES
CC(C)CC(=O)C(=C1SC=CS1)C(=O)CC(C)C
InChI
InChI=1S/C14H20O2S2/c1-9(2)7-11(15)13(12(16)8-10(3)4)14-17-5-6-18-14/h5-6,9-10H,7-8H2,1-4H3
InChIKey
WVLQENWQBFGOMF-UHFFFAOYSA-N
Compound name
5-(1,3-dithiol-2-ylidene)-2,8-dimethylnonane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

284.09048 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09776 169.1
[M+Na]+ 307.07970 172.8
[M-H]- 283.08320 171.5
[M+NH4]+ 302.12430 186.7
[M+K]+ 323.05364 169.7
[M+H-H2O]+ 267.08774 163.3
[M+HCOO]- 329.08868 175.9
[M+CH3COO]- 343.10433 200.0
[M+Na-2H]- 305.06515 161.3
[M]+ 284.08993 171.1
[M]- 284.09103 171.1
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