CID 165363158

Dtxsid701024783

Structural Information

Molecular Formula
C16H7Br2Cl2N5O
SMILES
C1=CC(=C(N=C1)N2C(=CC(=N2)Br)C3=NC4=C(C=C(C=C4Br)Cl)C(=O)N3)Cl
InChI
InChI=1S/C16H7Br2Cl2N5O/c17-9-5-7(19)4-8-13(9)22-14(23-16(8)26)11-6-12(18)24-25(11)15-10(20)2-1-3-21-15/h1-6H,(H,22,23,26)
InChIKey
LAKOEKPDVBSAGL-UHFFFAOYSA-N
Compound name
8-bromo-2-[5-bromo-2-(3-chloropyridin-2-yl)pyrazol-3-yl]-6-chloro-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

512.8394 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.84668 171.2
[M+Na]+ 535.82862 186.7
[M-H]- 511.83212 178.4
[M+NH4]+ 530.87322 181.8
[M+K]+ 551.80256 169.3
[M+H-H2O]+ 495.83666 178.0
[M+HCOO]- 557.83760 176.2
[M+CH3COO]- 571.85325 183.1
[M+Na-2H]- 533.81407 176.7
[M]+ 512.83885 208.6
[M]- 512.83995 208.6
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.