CID 87480846

4-chloro-2-(chloromethyl)-5-fluoroquinazoline

Structural Information

Molecular Formula
C9H5Cl2FN2
SMILES
C1=CC2=C(C(=C1)F)C(=NC(=N2)CCl)Cl
InChI
InChI=1S/C9H5Cl2FN2/c10-4-7-13-6-3-1-2-5(12)8(6)9(11)14-7/h1-3H,4H2
InChIKey
HHFIIWMIARIPPA-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)-5-fluoroquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

229.98138 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98866 140.2
[M+Na]+ 252.97060 152.9
[M-H]- 228.97410 140.3
[M+NH4]+ 248.01520 158.4
[M+K]+ 268.94454 146.5
[M+H-H2O]+ 212.97864 133.1
[M+HCOO]- 274.97958 151.0
[M+CH3COO]- 288.99523 153.0
[M+Na-2H]- 250.95605 147.7
[M]+ 229.98083 142.9
[M]- 229.98193 142.9
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

patents stripe