CID 5327770

214287-99-7

Structural Information

Molecular Formula
C14H12ClF3N2O
SMILES
C1CC1/C=C/[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1
InChIKey
UXDWYQAXEGVSPS-GFUIURDCSA-N
Compound name
(4S)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

1316
Patents

316.05902 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.06630 166.8
[M+Na]+ 339.04824 177.4
[M-H]- 315.05174 165.4
[M+NH4]+ 334.09284 176.5
[M+K]+ 355.02218 168.7
[M+H-H2O]+ 299.05628 157.9
[M+HCOO]- 361.05722 172.8
[M+CH3COO]- 375.07287 200.3
[M+Na-2H]- 337.03369 170.3
[M]+ 316.05847 162.6
[M]- 316.05957 162.6
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