CID 1512672

Methyl 2-aminocycloheptane-1-carboxylate hydrochloride

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

COC(=O)[C@@H]1CCCCC[C@@H]1N

InChI

InChI=1S/C9H17NO2/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7-8H,2-6,10H2,1H3/t7-,8+/m1/s1

InChIKey

NLTUVNXVLWWVMX-SFYZADRCSA-N

Compound name

cis-methyl (1R,2S)-2-aminocycloheptane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 171.12593 Da
Monoisotopic Mass: 1.7
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]+	172.133206	133.5
[M+Na]+	194.115148	136.0
[M-H]-	170.118654	137.0
[M+NH4]+	189.159753	151.8
[M+K]+	210.089088	140.2
[M+H-H2O]+	154.123190	128.3
[M+HCOO]-	216.124131	153.0
[M+CH3COO]-	230.139781	182.9
[M+Na-2H]-	192.100596	136.0
[M]+	171.12538142	126.3
[M]-	171.12647858	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe