CID 246427

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

Structural Information

Molecular Formula
C12H14ClNO
SMILES
C1CN(CC2=CC=CC=C21)C(=O)CCCl
InChI
InChI=1S/C12H14ClNO/c13-7-5-12(15)14-8-6-10-3-1-2-4-11(10)9-14/h1-4H,5-9H2
InChIKey
GTULEGORBUAEBJ-UHFFFAOYSA-N
Compound name
3-chloro-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

223.07639 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.083666 147.7
[M+Na]+ 246.065608 155.0
[M-H]- 222.069114 149.9
[M+NH4]+ 241.110213 166.5
[M+K]+ 262.039548 150.4
[M+H-H2O]+ 206.073650 141.4
[M+HCOO]- 268.074591 161.8
[M+CH3COO]- 282.090241 187.4
[M+Na-2H]- 244.051056 153.2
[M]+ 223.07584142 147.5
[M]- 223.07693858 147.5
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