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]+ 244.19072 162.5
[M+Na]+ 266.17266 166.5
[M-H]- 242.17616 163.2
[M+NH4]+ 261.21726 180.5
[M+K]+ 282.14660 166.9
[M+H-H2O]+ 226.18070 156.1
[M+HCOO]- 288.18164 184.7
[M+CH3COO]- 302.19729 200.4
[M+Na-2H]- 264.15811 162.8
[M]+ 243.18289 168.3
[M]- 243.18399 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.