CID 112828

5958-24-7

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

56
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.