CID 3050774

Brn 0397287

Structural Information

Molecular Formula

C₁₁H₁₈N₄O

SMILES

CCC(CC)N=C(NC1=CN=CC=C1)NO

InChI

InChI=1S/C11H18N4O/c1-3-9(4-2)13-11(15-16)14-10-6-5-7-12-8-10/h5-9,16H,3-4H2,1-2H3,(H2,13,14,15)

InChIKey

YEIVCWBLJPAKRQ-UHFFFAOYSA-N

Compound name

1-hydroxy-2-pentan-3-yl-3-pyridin-3-ylguanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 222.14806 Da
Monoisotopic Mass: 1.3
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]+	223.15534	152.2
[M+Na]+	245.13728	156.1
[M-H]-	221.14078	154.1
[M+NH4]+	240.18188	168.1
[M+K]+	261.11122	154.5
[M+H-H2O]+	205.14532	144.0
[M+HCOO]-	267.14626	176.4
[M+CH3COO]-	281.16191	195.8
[M+Na-2H]-	243.12273	158.0
[M]+	222.14751	150.3
[M]-	222.14861	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.