CID 3055477

Spiro(benzofuran-2(3h),1'-cyclopropan)-3-one, 5-amino-4-bromo-

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1CC12C(=O)C3=C(O2)C=CC(=C3Br)N

InChI

InChI=1S/C10H8BrNO2/c11-8-5(12)1-2-6-7(8)9(13)10(14-6)3-4-10/h1-2H,3-4,12H2

InChIKey

PFKORNCWDCAEQJ-UHFFFAOYSA-N

Compound name

5-amino-4-bromospiro[1-benzofuran-2,1'-cyclopropane]-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 252.97385 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.981126	147.5
[M+Na]+	275.963068	163.0
[M-H]-	251.966574	158.3
[M+NH4]+	271.007673	167.2
[M+K]+	291.937008	152.2
[M+H-H2O]+	235.971110	148.6
[M+HCOO]-	297.972051	167.9
[M+CH3COO]-	311.987701	163.3
[M+Na-2H]-	273.948516	155.5
[M]+	252.97330142	168.2
[M]-	252.97439858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe