CID 21470674

2-(but-3-yn-1-yl)quinoline

Structural Information

Molecular Formula

C₁₃H₁₁N

SMILES

C#CCCC1=NC2=CC=CC=C2C=C1

InChI

InChI=1S/C13H11N/c1-2-3-7-12-10-9-11-6-4-5-8-13(11)14-12/h1,4-6,8-10H,3,7H2

InChIKey

VXQALWGPVTUOCL-UHFFFAOYSA-N

Compound name

2-but-3-ynylquinoline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 181.08914 Da
Monoisotopic Mass: 3.1
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]+	182.09642	140.6
[M+Na]+	204.07836	151.6
[M-H]-	180.08186	141.6
[M+NH4]+	199.12296	158.0
[M+K]+	220.05230	144.6
[M+H-H2O]+	164.08640	127.7
[M+HCOO]-	226.08734	156.7
[M+CH3COO]-	240.10299	151.9
[M+Na-2H]-	202.06381	147.8
[M]+	181.08859	135.3
[M]-	181.08969	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe