CID 1512631

92398-50-0

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

COC(=O)C1(CCCCCC1)N

InChI

InChI=1S/C9H17NO2/c1-12-8(11)9(10)6-4-2-3-5-7-9/h2-7,10H2,1H3

InChIKey

GPZHQNYVDQMZDP-UHFFFAOYSA-N

Compound name

methyl 1-aminocycloheptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 171.12593 Da
Monoisotopic Mass: 1.3
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]+	172.13321	134.4
[M+Na]+	194.11515	136.8
[M-H]-	170.11865	137.8
[M+NH4]+	189.15975	154.2
[M+K]+	210.08909	140.5
[M+H-H2O]+	154.12319	129.5
[M+HCOO]-	216.12413	153.8
[M+CH3COO]-	230.13978	181.4
[M+Na-2H]-	192.10060	138.5
[M]+	171.12538	126.9
[M]-	171.12648	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe