CID 154827808

2137611-50-6

Structural Information

Molecular Formula

C₁₀H₅BrF₃NO

SMILES

C1=CC2=C(C=C1Br)C=C(NC2=O)C(F)(F)F

InChI

InChI=1S/C10H5BrF3NO/c11-6-1-2-7-5(3-6)4-8(10(12,13)14)15-9(7)16/h1-4H,(H,15,16)

InChIKey

PKUAZKDXCURYQD-UHFFFAOYSA-N

Compound name

6-bromo-3-(trifluoromethyl)-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.95065 Da
Monoisotopic Mass: 2.9
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]+	291.95793	154.3
[M+Na]+	313.93987	168.6
[M-H]-	289.94337	156.0
[M+NH4]+	308.98447	173.2
[M+K]+	329.91381	155.2
[M+H-H2O]+	273.94791	152.3
[M+HCOO]-	335.94885	169.0
[M+CH3COO]-	349.96450	194.1
[M+Na-2H]-	311.92532	161.8
[M]+	290.95010	168.7
[M]-	290.95120	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe