CID 63591

77161-17-2

Structural Information

Molecular Formula
C21H21Br2N3O
SMILES
CC1CCCN(C1)CC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C21H21Br2N3O/c1-14-6-5-9-25(12-14)13-19-24-20-17(10-15(22)11-18(20)23)21(27)26(19)16-7-3-2-4-8-16/h2-4,7-8,10-11,14H,5-6,9,12-13H2,1H3
InChIKey
POBSRCXVYUSVCS-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-[(3-methylpiperidin-1-yl)methyl]-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.00513 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.01241 185.9
[M+Na]+ 511.99435 183.0
[M+NH4]+ 507.03895 187.4
[M+K]+ 527.96829 187.3
[M-H]- 487.99785 188.6
[M+Na-2H]- 509.97980 187.8
[M]+ 489.00458 185.3
[M]- 489.00568 185.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.