CID 104782194

4,5,8-trichloroquinazoline

Structural Information

Molecular Formula
C8H3Cl3N2
SMILES
C1=CC(=C2C(=C1Cl)C(=NC=N2)Cl)Cl
InChI
InChI=1S/C8H3Cl3N2/c9-4-1-2-5(10)7-6(4)8(11)13-3-12-7/h1-3H
InChIKey
OHJIMLTXXNMBFL-UHFFFAOYSA-N
Compound name
4,5,8-trichloroquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.93619 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.94347 139.4
[M+Na]+ 254.92541 152.1
[M-H]- 230.92891 139.7
[M+NH4]+ 249.97001 157.3
[M+K]+ 270.89935 145.9
[M+H-H2O]+ 214.93345 133.8
[M+HCOO]- 276.93439 146.0
[M+CH3COO]- 290.95004 151.9
[M+Na-2H]- 252.91086 146.7
[M]+ 231.93564 142.6
[M]- 231.93674 142.6
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.