CID 184301

104418-78-2

Structural Information

Molecular Formula
C13H23NO5
SMILES
CCOC(=O)OC(C)OC(=O)C1CCC(CC1)CN
InChI
InChI=1S/C13H23NO5/c1-3-17-13(16)19-9(2)18-12(15)11-6-4-10(8-14)5-7-11/h9-11H,3-8,14H2,1-2H3
InChIKey
IFIYQIUIDPBJEG-UHFFFAOYSA-N
Compound name
1-ethoxycarbonyloxyethyl 4-(aminomethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5647
References

24
Patents

273.15762 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.16490 164.5
[M+Na]+ 296.14684 166.8
[M-H]- 272.15034 166.1
[M+NH4]+ 291.19144 179.7
[M+K]+ 312.12078 167.3
[M+H-H2O]+ 256.15488 157.6
[M+HCOO]- 318.15582 182.2
[M+CH3COO]- 332.17147 199.3
[M+Na-2H]- 294.13229 162.7
[M]+ 273.15707 163.9
[M]- 273.15817 163.9
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