CID 4264695

2-chloro-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

Structural Information

Molecular Formula
C11H12ClNO
SMILES
C1CN(CC2=CC=CC=C21)C(=O)CCl
InChI
InChI=1S/C11H12ClNO/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8H2
InChIKey
XJOLYGFCZOFURL-UHFFFAOYSA-N
Compound name
2-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

51
Patents

209.06075 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.06803 143.0
[M+Na]+ 232.04997 150.7
[M-H]- 208.05347 145.4
[M+NH4]+ 227.09457 162.4
[M+K]+ 248.02391 146.4
[M+H-H2O]+ 192.05801 136.9
[M+HCOO]- 254.05895 157.5
[M+CH3COO]- 268.07460 184.4
[M+Na-2H]- 230.03542 149.0
[M]+ 209.06020 142.5
[M]- 209.06130 142.5
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