CID 3042717

Heptyl (diethylamino)oxoacetate

Structural Information

Molecular Formula
C13H25NO3
SMILES
CCCCCCCOC(=O)C(=O)N(CC)CC
InChI
InChI=1S/C13H25NO3/c1-4-7-8-9-10-11-17-13(16)12(15)14(5-2)6-3/h4-11H2,1-3H3
InChIKey
CSBKKQVPRRRVQQ-UHFFFAOYSA-N
Compound name
heptyl 2-(diethylamino)-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.18344 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.190716 162.5
[M+Na]+ 266.172658 166.5
[M-H]- 242.176164 163.2
[M+NH4]+ 261.217263 180.5
[M+K]+ 282.146598 166.9
[M+H-H2O]+ 226.180700 156.1
[M+HCOO]- 288.181641 184.7
[M+CH3COO]- 302.197291 200.4
[M+Na-2H]- 264.158106 162.8
[M]+ 243.18289142 168.3
[M]- 243.18398858 168.3
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.