CID 21889835

5-(trifluoromethyl)isoquinolin-1-ol

Structural Information

Molecular Formula

C₁₀H₆F₃NO

SMILES

C1=CC2=C(C=CNC2=O)C(=C1)C(F)(F)F

InChI

InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-2-7-6(8)4-5-14-9(7)15/h1-5H,(H,14,15)

InChIKey

MBNVRTOZZFEJKS-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 213.04015 Da
Monoisotopic Mass: 2.2
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]+	214.04743	144.0
[M+Na]+	236.02937	155.0
[M+NH4]+	231.07397	150.1
[M+K]+	252.00331	149.3
[M-H]-	212.03287	141.1
[M+Na-2H]-	234.01482	148.9
[M]+	213.03960	144.6
[M]-	213.04070	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe