CID 51778

73231-82-0

Structural Information

Molecular Formula
C12H23NO4
SMILES
CCCCCCC(=O)OC(C)C(=O)OCCN
InChI
InChI=1S/C12H23NO4/c1-3-4-5-6-7-11(14)17-10(2)12(15)16-9-8-13/h10H,3-9,13H2,1-2H3
InChIKey
CSRZVZSQGUEASJ-UHFFFAOYSA-N
Compound name
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1627 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.16998 161.2
[M+Na]+ 268.15192 165.0
[M-H]- 244.15542 160.0
[M+NH4]+ 263.19652 177.9
[M+K]+ 284.12586 165.0
[M+H-H2O]+ 228.15996 154.9
[M+HCOO]- 290.16090 181.8
[M+CH3COO]- 304.17655 196.9
[M+Na-2H]- 266.13737 160.5
[M]+ 245.16215 165.2
[M]- 245.16325 165.2
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.