CID 3063402

1-cyclohexyl-2-(1,3-dithiol-2-ylidene)-1,3-butanedione

Structural Information

Molecular Formula
C13H16O2S2
SMILES
CC(=O)C(=C1SC=CS1)C(=O)C2CCCCC2
InChI
InChI=1S/C13H16O2S2/c1-9(14)11(13-16-7-8-17-13)12(15)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3
InChIKey
QHAKKXVLIYDHKF-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(1,3-dithiol-2-ylidene)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

268.05917 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06645 163.3
[M+Na]+ 291.04839 166.8
[M-H]- 267.05189 168.4
[M+NH4]+ 286.09299 181.3
[M+K]+ 307.02233 163.1
[M+H-H2O]+ 251.05643 157.6
[M+HCOO]- 313.05737 170.3
[M+CH3COO]- 327.07302 192.2
[M+Na-2H]- 289.03384 157.8
[M]+ 268.05862 159.9
[M]- 268.05972 159.9
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