CID 135734202

2243507-24-4

Structural Information

Molecular Formula
C9H6F3N3O
SMILES
C1=CC2=C(C=C1N)C(=O)NC(=N2)C(F)(F)F
InChI
InChI=1S/C9H6F3N3O/c10-9(11,12)8-14-6-2-1-4(13)3-5(6)7(16)15-8/h1-3H,13H2,(H,14,15,16)
InChIKey
XWMFTROGIQNEDD-UHFFFAOYSA-N
Compound name
6-amino-2-(trifluoromethyl)-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

229.0463 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.053576 144.9
[M+Na]+ 252.035518 156.3
[M-H]- 228.039024 142.1
[M+NH4]+ 247.080123 160.7
[M+K]+ 268.009458 150.8
[M+H-H2O]+ 212.043560 135.7
[M+HCOO]- 274.044501 161.2
[M+CH3COO]- 288.060151 188.6
[M+Na-2H]- 250.020966 152.0
[M]+ 229.04575142 139.1
[M]- 229.04684858 139.1
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