CID 63792

4(3h)-quinazolinone, 2-(fluoromethyl)-3-(2-methylphenyl)-6-nitro-

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
CC1=CC=CC=C1N2C(=NC3=C(C2=O)C=C(C=C3)[N+](=O)[O-])CF
InChI
InChI=1S/C16H12FN3O3/c1-10-4-2-3-5-14(10)19-15(9-17)18-13-7-6-11(20(22)23)8-12(13)16(19)21/h2-8H,9H2,1H3
InChIKey
YLWBZTIVGRUKCL-UHFFFAOYSA-N
Compound name
2-(fluoromethyl)-3-(2-methylphenyl)-6-nitroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

313.08627 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09355 169.0
[M+Na]+ 336.07549 178.8
[M-H]- 312.07899 173.6
[M+NH4]+ 331.12009 181.2
[M+K]+ 352.04943 169.2
[M+H-H2O]+ 296.08353 162.9
[M+HCOO]- 358.08447 189.8
[M+CH3COO]- 372.10012 202.4
[M+Na-2H]- 334.06094 176.5
[M]+ 313.08572 168.6
[M]- 313.08682 168.6
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

No patent data available for this compound.