CID 458594

Guanidinovaleric acid

Structural Information

Molecular Formula

C₆H₁₃N₃O₂

SMILES

CCCC(C(=O)O)N=C(N)N

InChI

InChI=1S/C6H13N3O2/c1-2-3-4(5(10)11)9-6(7)8/h4H,2-3H2,1H3,(H,10,11)(H4,7,8,9)

InChIKey

ZHVPKJSXMPRWLG-UHFFFAOYSA-N

Compound name

2-(diaminomethylideneamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 159.10077 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]+	160.10805	136.2
[M+Na]+	182.08999	140.7
[M-H]-	158.09349	135.5
[M+NH4]+	177.13459	155.2
[M+K]+	198.06393	140.9
[M+H-H2O]+	142.09803	130.1
[M+HCOO]-	204.09897	159.6
[M+CH3COO]-	218.11462	185.0
[M+Na-2H]-	180.07544	137.7
[M]+	159.10022	132.3
[M]-	159.10132	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe