CID 3039551

Bis(1-methylethyl) 1,3-dithian-2-ylidenepropanedioate

Structural Information

Molecular Formula
C13H20O4S2
SMILES
CC(C)OC(=O)C(=C1SCCCS1)C(=O)OC(C)C
InChI
InChI=1S/C13H20O4S2/c1-8(2)16-11(14)10(12(15)17-9(3)4)13-18-6-5-7-19-13/h8-9H,5-7H2,1-4H3
InChIKey
LMVSSBRWHGFVST-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-(1,3-dithian-2-ylidene)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.0803 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08758 168.9
[M+Na]+ 327.06952 170.3
[M-H]- 303.07302 170.2
[M+NH4]+ 322.11412 183.4
[M+K]+ 343.04346 168.4
[M+H-H2O]+ 287.07756 162.7
[M+HCOO]- 349.07850 172.9
[M+CH3COO]- 363.09415 200.6
[M+Na-2H]- 325.05497 162.9
[M]+ 304.07975 169.5
[M]- 304.08085 169.5
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