CID 102527514

2-(3-bromo-1-(3-chloropyridin-2-yl)-1h-pyrazol-5-yl)-3,8-dimethyl-4-oxo-3,4-dihydroquinazoline-6-carbonitrile

Structural Information

Molecular Formula
C19H12BrClN6O
SMILES
CC1=CC(=CC2=C1N=C(N(C2=O)C)C3=CC(=NN3C4=C(C=CC=N4)Cl)Br)C#N
InChI
InChI=1S/C19H12BrClN6O/c1-10-6-11(9-22)7-12-16(10)24-18(26(2)19(12)28)14-8-15(20)25-27(14)17-13(21)4-3-5-23-17/h3-8H,1-2H3
InChIKey
WHYZZHSKSZLNRP-UHFFFAOYSA-N
Compound name
2-[5-bromo-2-(3-chloropyridin-2-yl)pyrazol-3-yl]-3,8-dimethyl-4-oxoquinazoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.99445 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00173 190.7
[M+Na]+ 476.98367 208.6
[M-H]- 452.98717 194.4
[M+NH4]+ 472.02827 199.2
[M+K]+ 492.95761 192.0
[M+H-H2O]+ 436.99171 179.2
[M+HCOO]- 498.99265 201.6
[M+CH3COO]- 513.00830 200.4
[M+Na-2H]- 474.96912 192.8
[M]+ 453.99390 207.3
[M]- 453.99500 207.3
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.