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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.