CID 478281

Bdbm2874

Structural Information

Molecular Formula
C14H11ClF4N2O
SMILES
CC(C)C#CC1(C2=C(C=CC(=C2Cl)F)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C14H11ClF4N2O/c1-7(2)5-6-13(14(17,18)19)10-9(20-12(22)21-13)4-3-8(16)11(10)15/h3-4,7H,1-2H3,(H2,20,21,22)
InChIKey
CBCBHUXKGGPUMX-UHFFFAOYSA-N
Compound name
5-chloro-6-fluoro-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0496 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05688 165.7
[M+Na]+ 357.03882 177.8
[M-H]- 333.04232 158.8
[M+NH4]+ 352.08342 178.1
[M+K]+ 373.01276 168.1
[M+H-H2O]+ 317.04686 151.5
[M+HCOO]- 379.04780 165.4
[M+CH3COO]- 393.06345 208.4
[M+Na-2H]- 355.02427 166.3
[M]+ 334.04905 153.8
[M]- 334.05015 153.8
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.