CID 12112

3-benzylpyridine

Structural Information

Molecular Formula

C₁₂H₁₁N

SMILES

C1=CC=C(C=C1)CC2=CN=CC=C2

InChI

InChI=1S/C12H11N/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-8,10H,9H2

InChIKey

UUCLVSDUMKMBSM-UHFFFAOYSA-N

Compound name

3-benzylpyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 780
Patents: 169.08914 Da
Monoisotopic Mass: 2.8
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]+	170.09642	136.1
[M+Na]+	192.07836	152.4
[M+NH4]+	187.12296	146.4
[M+K]+	208.05230	143.3
[M-H]-	168.08186	141.6
[M+Na-2H]-	190.06381	148.1
[M]+	169.08859	140.2
[M]-	169.08969	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe