CID 477005

214287-63-5

Structural Information

Molecular Formula
C14H12ClF3N2O
SMILES
CC(C)C#CC1(C2=C(C=CC(=C2)Cl)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C14H12ClF3N2O/c1-8(2)5-6-13(14(16,17)18)10-7-9(15)3-4-11(10)19-12(21)20-13/h3-4,7-8H,1-2H3,(H2,19,20,21)
InChIKey
QBABWUINNOHOBD-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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 165.6
[M+Na]+ 339.04824 177.0
[M-H]- 315.05174 159.6
[M+NH4]+ 334.09284 178.4
[M+K]+ 355.02218 167.4
[M+H-H2O]+ 299.05628 151.9
[M+HCOO]- 361.05722 166.2
[M+CH3COO]- 375.07287 204.8
[M+Na-2H]- 337.03369 167.1
[M]+ 316.05847 154.3
[M]- 316.05957 154.3
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.