CID 474121

214287-90-8

Structural Information

Molecular Formula
C14H9F5N2O
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3F)F)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H9F5N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)/t13-/m0/s1
InChIKey
QCNJQJJFXFJVCX-ZDUSSCGKSA-N
Compound name
(4S)-4-(2-cyclopropylethynyl)-5,6-difluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

839
Patents

316.0635 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07078 159.4
[M+Na]+ 339.05272 176.1
[M-H]- 315.05622 156.3
[M+NH4]+ 334.09732 168.7
[M+K]+ 355.02666 163.8
[M+H-H2O]+ 299.06076 145.8
[M+HCOO]- 361.06170 165.2
[M+CH3COO]- 375.07735 207.8
[M+Na-2H]- 337.03817 162.5
[M]+ 316.06295 148.4
[M]- 316.06405 148.4
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