CID 15956446

Chembl205476

Structural Information

Molecular Formula

C₁₇H₁₈BrNO₃

SMILES

CCOC(=O)[C@@H]1[C@@]2(C13CCCC3)C4=C(C=CC(=C4)Br)NC2=O

InChI

InChI=1S/C17H18BrNO3/c1-2-22-14(20)13-16(7-3-4-8-16)17(13)11-9-10(18)5-6-12(11)19-15(17)21/h5-6,9,13H,2-4,7-8H2,1H3,(H,19,21)/t13-,17-/m0/s1

InChIKey

GACAMSOBZIORDS-GUYCJALGSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 363.047 Da
Monoisotopic Mass: 3.4
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]+	364.05428	183.2
[M+Na]+	386.03622	196.7
[M-H]-	362.03972	192.5
[M+NH4]+	381.08082	202.0
[M+K]+	402.01016	184.4
[M+H-H2O]+	346.04426	185.3
[M+HCOO]-	408.04520	197.8
[M+CH3COO]-	422.06085	195.6
[M+Na-2H]-	384.02167	185.1
[M]+	363.04645	202.8
[M]-	363.04755	202.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.