CID 89793700

1453800-38-8

Structural Information

Molecular Formula
C8H9BrN2O
SMILES
C1CC2=C(C=C(N2)Br)C(=O)NC1
InChI
InChI=1S/C8H9BrN2O/c9-7-4-5-6(11-7)2-1-3-10-8(5)12/h4,11H,1-3H2,(H,10,12)
InChIKey
GVANRQYIVWRRCC-UHFFFAOYSA-N
Compound name
2-bromo-5,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

227.98982 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.997096 139.6
[M+Na]+ 250.979038 149.6
[M-H]- 226.982544 143.0
[M+NH4]+ 246.023643 159.0
[M+K]+ 266.952978 141.2
[M+H-H2O]+ 210.987080 139.1
[M+HCOO]- 272.988021 154.7
[M+CH3COO]- 287.003671 152.6
[M+Na-2H]- 248.964486 145.2
[M]+ 227.98927142 149.9
[M]- 227.99036858 149.9
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