CID 14341294

2-(prop-2-yn-1-yl)-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C12H13N
SMILES
C#CCN1CCC2=CC=CC=C2C1
InChI
InChI=1S/C12H13N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h1,3-6H,7-10H2
InChIKey
WPKUJASRSJBGJR-UHFFFAOYSA-N
Compound name
2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

171.1048 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.11208 137.2
[M+Na]+ 194.09402 146.9
[M-H]- 170.09752 138.0
[M+NH4]+ 189.13862 155.0
[M+K]+ 210.06796 140.5
[M+H-H2O]+ 154.10206 124.6
[M+HCOO]- 216.10300 151.2
[M+CH3COO]- 230.11865 148.1
[M+Na-2H]- 192.07947 143.3
[M]+ 171.10425 129.2
[M]- 171.10535 129.2
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