CID 3039550

Diisopropyl 1,3-dithietan-2-ylidenemalonate

Structural Information

Molecular Formula
C11H16O4S2
SMILES
CC(C)OC(=O)C(=C1SCS1)C(=O)OC(C)C
InChI
InChI=1S/C11H16O4S2/c1-6(2)14-9(12)8(11-16-5-17-11)10(13)15-7(3)4/h6-7H,5H2,1-4H3
InChIKey
JDAAIPDCYZCYRE-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-(1,3-dithietan-2-ylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

276.049 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05628 160.5
[M+Na]+ 299.03822 160.3
[M-H]- 275.04172 161.7
[M+NH4]+ 294.08282 169.1
[M+K]+ 315.01216 162.3
[M+H-H2O]+ 259.04626 147.2
[M+HCOO]- 321.04720 165.3
[M+CH3COO]- 335.06285 199.1
[M+Na-2H]- 297.02367 154.0
[M]+ 276.04845 171.4
[M]- 276.04955 171.4
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