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-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-6-chloro-3,8-dimethylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1
Patents

462.96024 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.967516 190.7
[M+Na]+ 485.949458 209.1
[M-H]- 461.952964 198.4
[M+NH4]+ 480.994063 201.7
[M+K]+ 501.923398 193.5
[M+H-H2O]+ 445.957500 186.8
[M+HCOO]- 507.958441 198.5
[M+CH3COO]- 521.974091 202.9
[M+Na-2H]- 483.934906 193.8
[M]+ 462.95969142 216.2
[M]- 462.96078858 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

patents stripe