CID 5151590

2-(azepan-1-yl)propanoic acid

Structural Information

Molecular Formula

C₉H₁₇NO₂

SMILES

CC(C(=O)O)N1CCCCCC1

InChI

InChI=1S/C9H17NO2/c1-8(9(11)12)10-6-4-2-3-5-7-10/h8H,2-7H2,1H3,(H,11,12)

InChIKey

PVFHNKAOCOVFKO-UHFFFAOYSA-N

Compound name

2-(azepan-1-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
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]+	172.13321	135.2
[M+Na]+	194.11515	142.1
[M+NH4]+	189.15975	141.6
[M+K]+	210.08909	139.8
[M-H]-	170.11865	134.8
[M+Na-2H]-	192.10060	138.6
[M]+	171.12538	135.7
[M]-	171.12648	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe