CID 66157491

5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline

Structural Information

Molecular Formula
C9H9BrClN
SMILES
C1CNCC2=C(C=CC(=C21)Br)Cl
InChI
InChI=1S/C9H9BrClN/c10-8-1-2-9(11)7-5-12-4-3-6(7)8/h1-2,12H,3-5H2
InChIKey
PMZFFXIEAZJLMQ-UHFFFAOYSA-N
Compound name
5-bromo-8-chloro-1,2,3,4-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.9607 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.96798 142.8
[M+Na]+ 267.94992 155.1
[M-H]- 243.95342 147.1
[M+NH4]+ 262.99452 164.1
[M+K]+ 283.92386 141.4
[M+H-H2O]+ 227.95796 143.9
[M+HCOO]- 289.95890 155.0
[M+CH3COO]- 303.97455 156.9
[M+Na-2H]- 265.93537 150.8
[M]+ 244.96015 158.8
[M]- 244.96125 158.8
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.