CID 478279

Bdbm2880

Structural Information

Molecular Formula
C13H10F4N2O
SMILES
CCC#CC1(C2=C(C=CC(=C2)F)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C13H10F4N2O/c1-2-3-6-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(20)19-12/h4-5,7H,2H2,1H3,(H2,18,19,20)
InChIKey
QHGWGWMSWOLTAV-UHFFFAOYSA-N
Compound name
4-but-1-ynyl-6-fluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.07294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.08022 159.5
[M+Na]+ 309.06216 170.6
[M-H]- 285.06566 152.3
[M+NH4]+ 304.10676 172.5
[M+K]+ 325.03610 162.1
[M+H-H2O]+ 269.07020 144.2
[M+HCOO]- 331.07114 164.2
[M+CH3COO]- 345.08679 200.5
[M+Na-2H]- 307.04761 162.1
[M]+ 286.07239 145.5
[M]- 286.07349 145.5
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

No patent data available for this compound.