CID 63711

Chi 39

Structural Information

Molecular Formula

C₁₆H₁₁F₃N₂O

SMILES

CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC(=C3)C(F)(F)F

InChI

InChI=1S/C16H11F3N2O/c1-10-20-14-8-3-2-7-13(14)15(22)21(10)12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3

InChIKey

YNDPTKFEXLQGTM-UHFFFAOYSA-N

Compound name

2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 18
Patents: 304.08234 Da
Monoisotopic Mass: 3.0
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]+	305.08962	169.1
[M+Na]+	327.07156	182.4
[M+NH4]+	322.11616	174.8
[M+K]+	343.04550	175.2
[M-H]-	303.07506	168.4
[M+Na-2H]-	325.05701	175.8
[M]+	304.08179	170.8
[M]-	304.08289	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe