CID 112828

6-chloro-2-(chloromethyl)-4-phenylquinazoline 3-oxide

Structural Information

Molecular Formula
C15H10Cl2N2O
SMILES
C1=CC=C(C=C1)C2=[N+](C(=NC3=C2C=C(C=C3)Cl)CCl)[O-]
InChI
InChI=1S/C15H10Cl2N2O/c16-9-14-18-13-7-6-11(17)8-12(13)15(19(14)20)10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
KFDNKXWSTFABQT-UHFFFAOYSA-N
Compound name
6-chloro-2-(chloromethyl)-3-oxido-4-phenylquinazolin-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

35
Patents

304.01703 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02431 166.5
[M+Na]+ 327.00625 176.6
[M-H]- 303.00975 168.9
[M+NH4]+ 322.05085 179.8
[M+K]+ 342.98019 164.6
[M+H-H2O]+ 287.01429 162.8
[M+HCOO]- 349.01523 176.4
[M+CH3COO]- 363.03088 193.4
[M+Na-2H]- 324.99170 173.7
[M]+ 304.01648 167.8
[M]- 304.01758 167.8
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