CID 3046403

Diisopropyl 4-diethylaminoacetoxy-1,3-dithiolan-2-ylidene malonate

Structural Information

Molecular Formula
C18H29NO6S2
SMILES
CCN(CC)CC(=O)OC1CSC(=C(C(=O)OC(C)C)C(=O)OC(C)C)S1
InChI
InChI=1S/C18H29NO6S2/c1-7-19(8-2)9-13(20)25-14-10-26-18(27-14)15(16(21)23-11(3)4)17(22)24-12(5)6/h11-12,14H,7-10H2,1-6H3
InChIKey
SLRMMGMSSBPYTK-UHFFFAOYSA-N
Compound name
dipropan-2-yl 2-[4-[2-(diethylamino)acetyl]oxy-1,3-dithiolan-2-ylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.14362 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15090 201.6
[M+Na]+ 442.13284 201.5
[M-H]- 418.13634 204.0
[M+NH4]+ 437.17744 213.6
[M+K]+ 458.10678 201.1
[M+H-H2O]+ 402.14088 194.9
[M+HCOO]- 464.14182 207.1
[M+CH3COO]- 478.15747 227.2
[M+Na-2H]- 440.11829 191.9
[M]+ 419.14307 208.6
[M]- 419.14417 208.6
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