CID 414249

6939-28-2

Structural Information

Molecular Formula

C₉H₁₉NO₂

SMILES

CCCCCCCNCC(=O)O

InChI

InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-10-8-9(11)12/h10H,2-8H2,1H3,(H,11,12)

InChIKey

ZHABVKVHMOPJPW-UHFFFAOYSA-N

Compound name

2-(heptylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 173.14159 Da
Monoisotopic Mass: 0.0
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]+	174.148866	142.4
[M+Na]+	196.130808	147.1
[M-H]-	172.134314	140.6
[M+NH4]+	191.175413	161.7
[M+K]+	212.104748	145.8
[M+H-H2O]+	156.138850	137.0
[M+HCOO]-	218.139791	164.4
[M+CH3COO]-	232.155441	182.3
[M+Na-2H]-	194.116256	146.2
[M]+	173.14104142	143.6
[M]-	173.14213858	143.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe