CID 13081750

1-ethynylisoquinoline

Structural Information

Molecular Formula
C11H7N
SMILES
C#CC1=NC=CC2=CC=CC=C21
InChI
InChI=1S/C11H7N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h1,3-8H
InChIKey
PTRWXSTUHSTRHM-UHFFFAOYSA-N
Compound name
1-ethynylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

153.05785 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.06513 132.5
[M+Na]+ 176.04707 144.3
[M-H]- 152.05057 133.9
[M+NH4]+ 171.09167 151.0
[M+K]+ 192.02101 137.8
[M+H-H2O]+ 136.05511 120.0
[M+HCOO]- 198.05605 149.2
[M+CH3COO]- 212.07170 144.6
[M+Na-2H]- 174.03252 140.7
[M]+ 153.05730 126.6
[M]- 153.05840 126.6
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