CID 474057

214287-74-8

Structural Information

Molecular Formula
C13H9F5N2O
SMILES
CCC#CC1(C2=C(C=CC(=C2F)F)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C13H9F5N2O/c1-2-3-6-12(13(16,17)18)9-8(19-11(21)20-12)5-4-7(14)10(9)15/h4-5H,2H2,1H3,(H2,19,20,21)
InChIKey
WIMGYVJTHCCHKJ-UHFFFAOYSA-N
Compound name
4-but-1-ynyl-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

304.0635 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07078 160.2
[M+Na]+ 327.05272 172.0
[M-H]- 303.05622 152.1
[M+NH4]+ 322.09732 172.7
[M+K]+ 343.02666 163.4
[M+H-H2O]+ 287.06076 144.4
[M+HCOO]- 349.06170 164.0
[M+CH3COO]- 363.07735 204.2
[M+Na-2H]- 325.03817 161.8
[M]+ 304.06295 145.4
[M]- 304.06405 145.4
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