CID 75481483

1-[6-(2-chloroacetyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2,2,2-trifluoroethan-1-one

Structural Information

Molecular Formula
C13H11ClF3NO2
SMILES
C1CN(CC2=C1C=C(C=C2)C(=O)CCl)C(=O)C(F)(F)F
InChI
InChI=1S/C13H11ClF3NO2/c14-6-11(19)9-1-2-10-7-18(4-3-8(10)5-9)12(20)13(15,16)17/h1-2,5H,3-4,6-7H2
InChIKey
ZNBOWGFMDDQGJG-UHFFFAOYSA-N
Compound name
1-[6-(2-chloroacetyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.04303 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05031 161.4
[M+Na]+ 328.03225 169.8
[M-H]- 304.03575 160.2
[M+NH4]+ 323.07685 176.9
[M+K]+ 344.00619 164.6
[M+H-H2O]+ 288.04029 152.9
[M+HCOO]- 350.04123 169.9
[M+CH3COO]- 364.05688 201.4
[M+Na-2H]- 326.01770 163.7
[M]+ 305.04248 158.3
[M]- 305.04358 158.3
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

No patent data available for this compound.