CID 3042718

Octyl (diethylamino)oxoacetate

Structural Information

Molecular Formula
C14H27NO3
SMILES
CCCCCCCCOC(=O)C(=O)N(CC)CC
InChI
InChI=1S/C14H27NO3/c1-4-7-8-9-10-11-12-18-14(17)13(16)15(5-2)6-3/h4-12H2,1-3H3
InChIKey
XJSRRFWDVFYAIG-UHFFFAOYSA-N
Compound name
octyl 2-(diethylamino)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1991 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.20638 167.1
[M+Na]+ 280.18832 170.7
[M-H]- 256.19182 167.7
[M+NH4]+ 275.23292 184.6
[M+K]+ 296.16226 170.9
[M+H-H2O]+ 240.19636 160.5
[M+HCOO]- 302.19730 189.1
[M+CH3COO]- 316.21295 203.4
[M+Na-2H]- 278.17377 166.9
[M]+ 257.19855 173.4
[M]- 257.19965 173.4
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

No patent data available for this compound.