CID 97301466

5-bromo-3,4-dihydroisoquinoline

Structural Information

Molecular Formula
C9H8BrN
SMILES
C1CN=CC2=C1C(=CC=C2)Br
InChI
InChI=1S/C9H8BrN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,6H,4-5H2
InChIKey
YKZXVRNYHKWHQW-UHFFFAOYSA-N
Compound name
5-bromo-3,4-dihydroisoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

208.98401 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.99129 135.1
[M+Na]+ 231.97323 146.9
[M-H]- 207.97673 141.0
[M+NH4]+ 227.01783 157.4
[M+K]+ 247.94717 136.0
[M+H-H2O]+ 191.98127 135.3
[M+HCOO]- 253.98221 154.6
[M+CH3COO]- 267.99786 150.5
[M+Na-2H]- 229.95868 145.7
[M]+ 208.98346 152.1
[M]- 208.98456 152.1
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