CID 559

4-guanidiniumylbutanal

Structural Information

Molecular Formula

C₅H₁₁N₃O

SMILES

C(CC=O)CN=C(N)N

InChI

InChI=1S/C5H11N3O/c6-5(7)8-3-1-2-4-9/h4H,1-3H2,(H4,6,7,8)

InChIKey

VCOFTLCIPLEZKE-UHFFFAOYSA-N

Compound name

2-(4-oxobutyl)guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 141
Patents: 129.09021 Da
Monoisotopic Mass: -1.5
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]+	130.09749	126.7
[M+Na]+	152.07943	132.5
[M-H]-	128.08293	127.4
[M+NH4]+	147.12403	147.8
[M+K]+	168.05337	132.3
[M+H-H2O]+	112.08747	120.7
[M+HCOO]-	174.08841	153.6
[M+CH3COO]-	188.10406	180.5
[M+Na-2H]-	150.06488	131.9
[M]+	129.08966	124.2
[M]-	129.09076	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe