CID 24750049

8-bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C20H17BrN6O2
SMILES
CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
InChI
InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3
InChIKey
RCZJXCXNYGHNSR-UHFFFAOYSA-N
Compound name
8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

452.05963 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06691 192.2
[M+Na]+ 475.04885 209.1
[M-H]- 451.05235 192.1
[M+NH4]+ 470.09345 199.6
[M+K]+ 491.02279 192.9
[M+H-H2O]+ 435.05689 181.4
[M+HCOO]- 497.05783 202.6
[M+CH3COO]- 511.07348 200.8
[M+Na-2H]- 473.03430 193.8
[M]+ 452.05908 208.3
[M]- 452.06018 208.3
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

patents stripe