CID 4999508

618443-52-0

Structural Information

Molecular Formula
C15H9Cl2N3O3
SMILES
C1=CC=C(C(=C1)CN2C=NC3=C(C2=O)C=C(C=C3Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H9Cl2N3O3/c16-10-5-11-14(12(17)6-10)18-8-19(15(11)21)7-9-3-1-2-4-13(9)20(22)23/h1-6,8H,7H2
InChIKey
ZUERLXOJMYYSIS-UHFFFAOYSA-N
Compound name
6,8-dichloro-3-[(2-nitrophenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0021 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00938 174.5
[M+Na]+ 371.99132 184.8
[M-H]- 347.99482 178.9
[M+NH4]+ 367.03592 186.3
[M+K]+ 387.96526 174.3
[M+H-H2O]+ 331.99936 170.6
[M+HCOO]- 394.00030 186.7
[M+CH3COO]- 408.01595 204.7
[M+Na-2H]- 369.97677 181.3
[M]+ 349.00155 178.2
[M]- 349.00265 178.2
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.