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

11
Patents

169.07031 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.07759 132.1
[M+Na]+ 192.05953 140.7
[M-H]- 168.06303 131.3
[M+NH4]+ 187.10413 153.6
[M+K]+ 208.03347 136.6
[M+H-H2O]+ 152.06757 124.5
[M+HCOO]- 214.06851 148.8
[M+CH3COO]- 228.08416 144.4
[M+Na-2H]- 190.04498 140.2
[M]+ 169.06976 125.0
[M]- 169.07086 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