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

17
Patents

181.08914 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.096416 140.6
[M+Na]+ 204.078358 151.6
[M-H]- 180.081864 141.6
[M+NH4]+ 199.122963 158.0
[M+K]+ 220.052298 144.6
[M+H-H2O]+ 164.086400 127.7
[M+HCOO]- 226.087341 156.7
[M+CH3COO]- 240.102991 151.9
[M+Na-2H]- 202.063806 147.8
[M]+ 181.08859142 135.3
[M]- 181.08968858 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe