CID 89748

Diethyl (3-methylbut-2-enyl)malonate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCOC(=O)C(CC=C(C)C)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h7,10H,5-6,8H2,1-4H3
InChIKey
UXBLYMUHQJDAFO-UHFFFAOYSA-N
Compound name
diethyl 2-(3-methylbut-2-enyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

228.13615 Da
Monoisotopic Mass

2.9
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

literature stripe

Patent stripe

patents stripe