CID 69926407

2703781-81-9

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

COC(=O)CC1CCCC(C1)N

InChI

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

InChIKey

ZBULWEPSBNFXMB-UHFFFAOYSA-N

Compound name

methyl 2-(3-aminocyclohexyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 171.12593 Da
Monoisotopic Mass: 0.8
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	139.2
[M+Na]+	194.115148	143.6
[M-H]-	170.118654	141.5
[M+NH4]+	189.159753	158.9
[M+K]+	210.089088	142.9
[M+H-H2O]+	154.123190	133.4
[M+HCOO]-	216.124131	159.4
[M+CH3COO]-	230.139781	181.1
[M+Na-2H]-	192.100596	141.6
[M]+	171.12538142	134.8
[M]-	171.12647858	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe