CID 10115786

438450-43-2

Structural Information

Molecular Formula
C18H12BrCl2N5O
SMILES
CC1=CC(=CC2=C1N=C(N(C2=O)C)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)Cl
InChI
InChI=1S/C18H12BrCl2N5O/c1-9-6-10(20)7-11-15(9)23-17(25(2)18(11)27)13-8-14(19)24-26(13)16-12(21)4-3-5-22-16/h3-8H,1-2H3
InChIKey
QTUSYELSINABSI-UHFFFAOYSA-N
Compound name
2-[5-bromo-2-(3-chloropyridin-2-yl)pyrazol-3-yl]-6-chloro-3,8-dimethylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

0
Patents

462.96024 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.96752 190.7
[M+Na]+ 485.94946 209.1
[M-H]- 461.95296 198.4
[M+NH4]+ 480.99406 201.7
[M+K]+ 501.92340 193.5
[M+H-H2O]+ 445.95750 186.8
[M+HCOO]- 507.95844 198.5
[M+CH3COO]- 521.97409 202.9
[M+Na-2H]- 483.93491 193.8
[M]+ 462.95969 216.2
[M]- 462.96079 216.2
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

No patent data available for this compound.