CID 69001

Propanedioic acid, butylethyl-, diethyl ester

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCCC(CC)(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C13H24O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3
InChIKey
OPFFBDXXUZAUAK-UHFFFAOYSA-N
Compound name
diethyl 2-butyl-2-ethylpropanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

244.16747 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.174746 159.8
[M+Na]+ 267.156688 164.9
[M-H]- 243.160194 159.4
[M+NH4]+ 262.201293 177.5
[M+K]+ 283.130628 164.9
[M+H-H2O]+ 227.164730 154.7
[M+HCOO]- 289.165671 179.3
[M+CH3COO]- 303.181321 195.0
[M+Na-2H]- 265.142136 161.8
[M]+ 244.16692142 166.4
[M]- 244.16801858 166.4
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