CID 618704

4-chloro-2-(trichloromethyl)quinazoline

Structural Information

Molecular Formula
C9H4Cl4N2
SMILES
C1=CC=C2C(=C1)C(=NC(=N2)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C9H4Cl4N2/c10-7-5-3-1-2-4-6(5)14-8(15-7)9(11,12)13/h1-4H
InChIKey
KHWHZIOORKRESZ-UHFFFAOYSA-N
Compound name
4-chloro-2-(trichloromethyl)quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

279.91287 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.92015 152.8
[M+Na]+ 302.90209 163.8
[M-H]- 278.90559 151.3
[M+NH4]+ 297.94669 168.1
[M+K]+ 318.87603 157.7
[M+H-H2O]+ 262.91013 147.1
[M+HCOO]- 324.91107 151.7
[M+CH3COO]- 338.92672 162.8
[M+Na-2H]- 300.88754 158.9
[M]+ 279.91232 154.4
[M]- 279.91342 154.4
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