CID 81176

6-guanidinohexanoic acid

Structural Information

Molecular Formula

C₇H₁₅N₃O₂

SMILES

C(CCC(=O)O)CCN=C(N)N

InChI

InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)

InChIKey

NSDYIDKTTPXCRH-UHFFFAOYSA-N

Compound name

6-(diaminomethylideneamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 257
Patents: 173.11642 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]+	174.123696	139.6
[M+Na]+	196.105638	143.9
[M-H]-	172.109144	138.6
[M+NH4]+	191.150243	158.2
[M+K]+	212.079578	143.3
[M+H-H2O]+	156.113680	133.3
[M+HCOO]-	218.114621	163.7
[M+CH3COO]-	232.130271	187.1
[M+Na-2H]-	194.091086	142.0
[M]+	173.11587142	136.7
[M]-	173.11696858	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe