CID 136543619

2-(difluoromethyl)-6-fluoro-3,4-dihydroquinazolin-4-one

Structural Information

Molecular Formula
C9H5F3N2O
SMILES
C1=CC2=C(C=C1F)C(=O)NC(=N2)C(F)F
InChI
InChI=1S/C9H5F3N2O/c10-4-1-2-6-5(3-4)9(15)14-8(13-6)7(11)12/h1-3,7H,(H,13,14,15)
InChIKey
ZZYDQVYUIFTGQM-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-6-fluoro-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

214.0354 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.04268 138.7
[M+Na]+ 237.02462 150.1
[M-H]- 213.02812 136.1
[M+NH4]+ 232.06922 155.3
[M+K]+ 252.99856 145.0
[M+H-H2O]+ 197.03266 129.1
[M+HCOO]- 259.03360 155.1
[M+CH3COO]- 273.04925 185.3
[M+Na-2H]- 235.01007 144.5
[M]+ 214.03485 134.5
[M]- 214.03595 134.5
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