CID 477004

214287-65-7

Structural Information

Molecular Formula
C13H10ClF3N2O
SMILES
CCC#CC1(C2=C(C=CC(=C2)Cl)NC(=O)N1)C(F)(F)F
InChI
InChI=1S/C13H10ClF3N2O/c1-2-3-6-12(13(15,16)17)9-7-8(14)4-5-10(9)18-11(20)19-12/h4-5,7H,2H2,1H3,(H2,18,19,20)
InChIKey
GETMRWCDSZZQQD-UHFFFAOYSA-N
Compound name
4-but-1-ynyl-6-chloro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

302.04337 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05065 161.6
[M+Na]+ 325.03259 173.7
[M-H]- 301.03609 155.7
[M+NH4]+ 320.07719 175.1
[M+K]+ 341.00653 163.8
[M+H-H2O]+ 285.04063 147.9
[M+HCOO]- 347.04157 163.4
[M+CH3COO]- 361.05722 201.3
[M+Na-2H]- 323.01804 164.6
[M]+ 302.04282 150.6
[M]- 302.04392 150.6
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

No patent data available for this compound.