CID 135745155

16544-67-5

Structural Information

Molecular Formula
C9H5F3N2O
SMILES
C1=CC2=C(C=C1C(F)(F)F)C(=O)NC=N2
InChI
InChI=1S/C9H5F3N2O/c10-9(11,12)5-1-2-7-6(3-5)8(15)14-4-13-7/h1-4H,(H,13,14,15)
InChIKey
PTVVXBQQOLLVJP-UHFFFAOYSA-N
Compound name
6-(trifluoromethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

214.0354 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.042676 140.2
[M+Na]+ 237.024618 151.5
[M-H]- 213.028124 137.5
[M+NH4]+ 232.069223 156.9
[M+K]+ 252.998558 146.4
[M+H-H2O]+ 197.032660 131.0
[M+HCOO]- 259.033601 156.1
[M+CH3COO]- 273.049251 183.0
[M+Na-2H]- 235.010066 148.6
[M]+ 214.03485142 135.6
[M]- 214.03594858 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe