CID 84693242

6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C9H9BrFN
SMILES
C1CNCC2=C1C(=C(C=C2)Br)F
InChI
InChI=1S/C9H9BrFN/c10-8-2-1-6-5-12-4-3-7(6)9(8)11/h1-2,12H,3-5H2
InChIKey
AUBCNXWUINQWCX-UHFFFAOYSA-N
Compound name
6-bromo-5-fluoro-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

228.99023 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.99751 142.0
[M+Na]+ 251.97945 153.3
[M-H]- 227.98295 145.1
[M+NH4]+ 247.02405 162.9
[M+K]+ 267.95339 141.0
[M+H-H2O]+ 211.98749 141.5
[M+HCOO]- 273.98843 157.6
[M+CH3COO]- 288.00408 155.8
[M+Na-2H]- 249.96490 149.6
[M]+ 228.98968 155.1
[M]- 228.99078 155.1
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