CID 62490501

1-[3-(pyrimidin-5-yl)phenyl]methanamine dihydrochloride

Structural Information

Molecular Formula

C₁₁H₁₁N₃

SMILES

C1=CC(=CC(=C1)C2=CN=CN=C2)CN

InChI

InChI=1S/C11H11N3/c12-5-9-2-1-3-10(4-9)11-6-13-8-14-7-11/h1-4,6-8H,5,12H2

InChIKey

VTATZKNDHNLJOP-UHFFFAOYSA-N

Compound name

(3-pyrimidin-5-ylphenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 185.09529 Da
Monoisotopic Mass: 0.7
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]+	186.10257	139.4
[M+Na]+	208.08451	147.6
[M-H]-	184.08801	143.1
[M+NH4]+	203.12911	155.8
[M+K]+	224.05845	143.4
[M+H-H2O]+	168.09255	130.8
[M+HCOO]-	230.09349	162.6
[M+CH3COO]-	244.10914	152.1
[M+Na-2H]-	206.06996	148.1
[M]+	185.09474	137.2
[M]-	185.09584	137.2

Literature stripe

literature stripe

Patent stripe

patents stripe