CID 5151590

2-(1-azepanyl)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: 12
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	133.2
[M+Na]+	194.115148	135.1
[M-H]-	170.118654	134.2
[M+NH4]+	189.159753	149.7
[M+K]+	210.089088	138.8
[M+H-H2O]+	154.123190	127.1
[M+HCOO]-	216.124131	148.8
[M+CH3COO]-	230.139781	179.3
[M+Na-2H]-	192.100596	135.6
[M]+	171.12538142	125.5
[M]-	171.12647858	125.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe