CID 57950541

6-ethynylisoquinoline

Structural Information

Molecular Formula
C11H7N
SMILES
C#CC1=CC2=C(C=C1)C=NC=C2
InChI
InChI=1S/C11H7N/c1-2-9-3-4-11-8-12-6-5-10(11)7-9/h1,3-8H
InChIKey
ULAVHAJIBKHAPF-UHFFFAOYSA-N
Compound name
6-ethynylisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

153.05785 Da
Monoisotopic Mass

2.3
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

No literature data available for this compound.

Patent stripe

patents stripe