CID 458595

Guanidinocaproic acid

Structural Information

Molecular Formula

C₇H₁₅N₃O₂

SMILES

CCCCC(C(=O)O)N=C(N)N

InChI

InChI=1S/C7H15N3O2/c1-2-3-4-5(6(11)12)10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)

InChIKey

XUTCRESVECITBR-UHFFFAOYSA-N

Compound name

2-(diaminomethylideneamino)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 173.11642 Da
Monoisotopic Mass: 0.3
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]+	174.12370	140.7
[M+Na]+	196.10564	144.8
[M-H]-	172.10914	139.8
[M+NH4]+	191.15024	159.2
[M+K]+	212.07958	144.8
[M+H-H2O]+	156.11368	134.5
[M+HCOO]-	218.11462	163.8
[M+CH3COO]-	232.13027	188.1
[M+Na-2H]-	194.09109	141.7
[M]+	173.11587	137.2
[M]-	173.11697	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe