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]+ 314.093546 169.0
[M+Na]+ 336.075488 178.8
[M-H]- 312.078994 173.6
[M+NH4]+ 331.120093 181.2
[M+K]+ 352.049428 169.2
[M+H-H2O]+ 296.083530 162.9
[M+HCOO]- 358.084471 189.8
[M+CH3COO]- 372.100121 202.4
[M+Na-2H]- 334.060936 176.5
[M]+ 313.08572142 168.6
[M]- 313.08681858 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

literature stripe

Patent stripe

patents stripe