CID 3046392

Diethyl (4-(((diethylamino)acetyl)oxy)-1,3-dithiolan-2-ylidene)propanedioate

Structural Information

Molecular Formula
C16H25NO6S2
SMILES
CCN(CC)CC(=O)OC1CSC(=C(C(=O)OCC)C(=O)OCC)S1
InChI
InChI=1S/C16H25NO6S2/c1-5-17(6-2)9-11(18)23-12-10-24-16(25-12)13(14(19)21-7-3)15(20)22-8-4/h12H,5-10H2,1-4H3
InChIKey
CFXUXJZFZJNLQZ-UHFFFAOYSA-N
Compound name
diethyl 2-[4-[2-(diethylamino)acetyl]oxy-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

391.11234 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11962 194.0
[M+Na]+ 414.10156 195.3
[M-H]- 390.10506 196.7
[M+NH4]+ 409.14616 207.3
[M+K]+ 430.07550 194.1
[M+H-H2O]+ 374.10960 187.1
[M+HCOO]- 436.11054 202.1
[M+CH3COO]- 450.12619 219.8
[M+Na-2H]- 412.08701 186.6
[M]+ 391.11179 201.2
[M]- 391.11289 201.2
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