CID 2774227

4,4-difluoro-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C9H9F2N
SMILES
C1C2=CC=CC=C2C(CN1)(F)F
InChI
InChI=1S/C9H9F2N/c10-9(11)6-12-5-7-3-1-2-4-8(7)9/h1-4,12H,5-6H2
InChIKey
COWKAQOYHYDALU-UHFFFAOYSA-N
Compound name
4,4-difluoro-2,3-dihydro-1H-isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

169.07031 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.077586 132.1
[M+Na]+ 192.059528 140.7
[M-H]- 168.063034 131.3
[M+NH4]+ 187.104133 153.6
[M+K]+ 208.033468 136.6
[M+H-H2O]+ 152.067570 124.5
[M+HCOO]- 214.068511 148.8
[M+CH3COO]- 228.084161 144.4
[M+Na-2H]- 190.044976 140.2
[M]+ 169.06976142 125.0
[M]- 169.07085858 125.0
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