CID 57425932

1057075-91-8

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

COC(=O)C12CC3CC(C1)C(C(C3)C2)N

InChI

InChI=1S/C12H19NO2/c1-15-11(14)12-4-7-2-8(5-12)10(13)9(3-7)6-12/h7-10H,2-6,13H2,1H3

InChIKey

IXBLQWDWMIYKKE-UHFFFAOYSA-N

Compound name

methyl 4-aminoadamantane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 209.14159 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	210.148866	149.4
[M+Na]+	232.130808	151.8
[M-H]-	208.134314	144.4
[M+NH4]+	227.175413	174.7
[M+K]+	248.104748	149.5
[M+H-H2O]+	192.138850	144.0
[M+HCOO]-	254.139791	156.5
[M+CH3COO]-	268.155441	158.1
[M+Na-2H]-	230.116256	158.7
[M]+	209.14104142	149.0
[M]-	209.14213858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe