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

1
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.

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