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

17
Patents

223.07639 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08367 147.7
[M+Na]+ 246.06561 155.0
[M-H]- 222.06911 149.9
[M+NH4]+ 241.11021 166.5
[M+K]+ 262.03955 150.4
[M+H-H2O]+ 206.07365 141.4
[M+HCOO]- 268.07459 161.8
[M+CH3COO]- 282.09024 187.4
[M+Na-2H]- 244.05106 153.2
[M]+ 223.07584 147.5
[M]- 223.07694 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