CID 448504

3-guanidino-1-propanol mononitrate

Structural Information

Molecular Formula

C₄H₁₁N₃O

SMILES

C(CN=C(N)N)CO

InChI

InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)

InChIKey

JDXXTKLHHZMVIO-UHFFFAOYSA-N

Compound name

2-(3-hydroxypropyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 606
Patents: 117.09021 Da
Monoisotopic Mass: -1.6
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]+	118.09749	123.9
[M+Na]+	140.07943	129.4
[M-H]-	116.08293	123.3
[M+NH4]+	135.12403	144.8
[M+K]+	156.05337	129.2
[M+H-H2O]+	100.08747	118.2
[M+HCOO]-	162.08841	149.4
[M+CH3COO]-	176.10406	175.8
[M+Na-2H]-	138.06488	129.1
[M]+	117.08966	119.8
[M]-	117.09076	119.8

Literature stripe

literature stripe

Patent stripe

patents stripe