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-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-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]+ 513.846676 171.2
[M+Na]+ 535.828618 186.7
[M-H]- 511.832124 178.4
[M+NH4]+ 530.873223 181.8
[M+K]+ 551.802558 169.3
[M+H-H2O]+ 495.836660 178.0
[M+HCOO]- 557.837601 176.2
[M+CH3COO]- 571.853251 183.1
[M+Na-2H]- 533.814066 176.7
[M]+ 512.83885142 208.6
[M]- 512.83994858 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.