CID 697607

80866-95-1

Structural Information

Molecular Formula

C₁₀H₁₀N₂

SMILES

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

InChI

InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2

InChIKey

PJVWPGGKILHMKW-UHFFFAOYSA-N

Compound name

3-(pyrrol-1-ylmethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 48
Patents: 158.0844 Da
Monoisotopic Mass: 1.2
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]+	159.09168	131.4
[M+Na]+	181.07362	139.8
[M-H]-	157.07712	135.4
[M+NH4]+	176.11822	151.1
[M+K]+	197.04756	136.9
[M+H-H2O]+	141.08166	123.3
[M+HCOO]-	203.08260	155.4
[M+CH3COO]-	217.09825	145.2
[M+Na-2H]-	179.05907	139.1
[M]+	158.08385	130.9
[M]-	158.08495	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe