CID 44363154

8-bromo-2,3,4,5-tetrahydro-1h-benzo[c]azepine

Structural Information

Molecular Formula
C10H12BrN
SMILES
C1CC2=C(CNC1)C=C(C=C2)Br
InChI
InChI=1S/C10H12BrN/c11-10-4-3-8-2-1-5-12-7-9(8)6-10/h3-4,6,12H,1-2,5,7H2
InChIKey
QDGYYHVMHIRDNT-UHFFFAOYSA-N
Compound name
8-bromo-2,3,4,5-tetrahydro-1H-2-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

225.0153 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.02258 138.7
[M+Na]+ 248.00452 147.2
[M-H]- 224.00802 143.8
[M+NH4]+ 243.04912 158.4
[M+K]+ 263.97846 139.6
[M+H-H2O]+ 208.01256 139.5
[M+HCOO]- 270.01350 154.7
[M+CH3COO]- 284.02915 152.0
[M+Na-2H]- 245.98997 146.9
[M]+ 225.01475 149.3
[M]- 225.01585 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe