CID 477000

214287-72-6

Structural Information

Molecular Formula
C14H11F5N2O
SMILES
CC(C)C#CC1(C2=C(C=CC(=C2F)F)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C14H11F5N2O/c1-7(2)5-6-13(14(17,18)19)10-9(20-12(22)21-13)4-3-8(15)11(10)16/h3-4,7H,1-2H3,(H2,20,21,22)
InChIKey
MDBZEMXWDCNPQW-UHFFFAOYSA-N
Compound name
5,6-difluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

318.07916 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08644 164.5
[M+Na]+ 341.06838 175.6
[M-H]- 317.07188 156.3
[M+NH4]+ 336.11298 176.4
[M+K]+ 357.04232 167.3
[M+H-H2O]+ 301.07642 148.7
[M+HCOO]- 363.07736 167.1
[M+CH3COO]- 377.09301 207.7
[M+Na-2H]- 339.05383 164.6
[M]+ 318.07861 149.4
[M]- 318.07971 149.4
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