CID 3016874

Diethyl 2,3-diethylbut-2-enedioate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCC(=C(CC)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-5-9(11(13)15-7-3)10(6-2)12(14)16-8-4/h5-8H2,1-4H3
InChIKey
QLOWJACUTHAHSK-UHFFFAOYSA-N
Compound name
diethyl 2,3-diethylbut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

228.13615 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.143426 154.5
[M+Na]+ 251.125368 159.5
[M-H]- 227.128874 154.2
[M+NH4]+ 246.169973 172.6
[M+K]+ 267.099308 159.7
[M+H-H2O]+ 211.133410 149.1
[M+HCOO]- 273.134351 174.0
[M+CH3COO]- 287.150001 191.9
[M+Na-2H]- 249.110816 153.6
[M]+ 228.13560142 159.0
[M]- 228.13669858 159.0
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