CID 3013477

(4r)-4,6-dichloro-3-cyclopropyl-4-(trifluoromethyl)-1h-quinazolin-2-one

Structural Information

Molecular Formula
C12H9Cl2F3N2O
SMILES
C1CC1N2C(=O)NC3=C([C@]2(C(F)(F)F)Cl)C=C(C=C3)Cl
InChI
InChI=1S/C12H9Cl2F3N2O/c13-6-1-4-9-8(5-6)11(14,12(15,16)17)19(7-2-3-7)10(20)18-9/h1,4-5,7H,2-3H2,(H,18,20)/t11-/m0/s1
InChIKey
XSAYFTWOUUQRAM-NSHDSACASA-N
Compound name
(4R)-4,6-dichloro-3-cyclopropyl-4-(trifluoromethyl)-1H-quinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.0044 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.01168 161.9
[M+Na]+ 346.99362 174.0
[M-H]- 322.99712 161.4
[M+NH4]+ 342.03822 172.5
[M+K]+ 362.96756 166.3
[M+H-H2O]+ 307.00166 153.4
[M+HCOO]- 369.00260 164.8
[M+CH3COO]- 383.01825 203.6
[M+Na-2H]- 344.97907 165.4
[M]+ 324.00385 160.7
[M]- 324.00495 160.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.