CID 63840

4(3h)-quinazolinone, 6-amino-2-difluoromethyl-3-(o-tolyl)-

Structural Information

Molecular Formula
C16H13F2N3O
SMILES
CC1=CC=CC=C1N2C(=O)C3=C(C=CC(=C3)N)N=C2C(F)F
InChI
InChI=1S/C16H13F2N3O/c1-9-4-2-3-5-13(9)21-15(14(17)18)20-12-7-6-10(19)8-11(12)16(21)22/h2-8,14H,19H2,1H3
InChIKey
RSHMKFILJONIAR-UHFFFAOYSA-N
Compound name
6-amino-2-(difluoromethyl)-3-(2-methylphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.10266 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.109936 168.5
[M+Na]+ 324.091878 179.5
[M-H]- 300.095384 171.3
[M+NH4]+ 319.136483 181.7
[M+K]+ 340.065818 172.9
[M+H-H2O]+ 284.099920 157.3
[M+HCOO]- 346.100861 186.7
[M+CH3COO]- 360.116511 179.3
[M+Na-2H]- 322.077326 171.9
[M]+ 301.10211142 166.3
[M]- 301.10320858 166.3
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.