CID 135742245

16499-58-4

Structural Information

Molecular Formula

C₉H₅F₃N₂O

SMILES

C1=CC2=C(C=C1C(F)(F)F)N=CNC2=O

InChI

InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-6-7(3-5)13-4-14-8(6)15/h1-4H,(H,13,14,15)

InChIKey

PPQZFZZPLINSJL-UHFFFAOYSA-N

Compound name

7-(trifluoromethyl)-3H-quinazolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 214.0354 Da
Monoisotopic Mass: 1.6
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]+	215.04268	143.1
[M+Na]+	237.02462	154.0
[M+NH4]+	232.06922	148.5
[M+K]+	252.99856	148.7
[M-H]-	213.02812	139.4
[M+Na-2H]-	235.01007	147.8
[M]+	214.03485	143.3
[M]-	214.03595	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe