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]+ 228.99710 139.6
[M+Na]+ 250.97904 149.6
[M-H]- 226.98254 143.0
[M+NH4]+ 246.02364 159.0
[M+K]+ 266.95298 141.2
[M+H-H2O]+ 210.98708 139.1
[M+HCOO]- 272.98802 154.7
[M+CH3COO]- 287.00367 152.6
[M+Na-2H]- 248.96449 145.2
[M]+ 227.98927 149.9
[M]- 227.99037 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