CID 130757461

1934468-86-6

Structural Information

Molecular Formula
C9H9BrClN
SMILES
C1CCC2=C(C1)C(=CN=C2Cl)Br
InChI
InChI=1S/C9H9BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h5H,1-4H2
InChIKey
LLQQCENFYKPBHW-UHFFFAOYSA-N
Compound name
4-bromo-1-chloro-5,6,7,8-tetrahydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.9607 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.967976 142.1
[M+Na]+ 267.949918 154.8
[M-H]- 243.953424 147.7
[M+NH4]+ 262.994523 164.1
[M+K]+ 283.923858 142.1
[M+H-H2O]+ 227.957960 142.9
[M+HCOO]- 289.958901 155.7
[M+CH3COO]- 303.974551 156.9
[M+Na-2H]- 265.935366 150.6
[M]+ 244.96015142 159.8
[M]- 244.96124858 159.8
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.