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 185.2
[M+Na]+ 511.99435 194.0
[M-H]- 487.99785 193.5
[M+NH4]+ 507.03895 195.7
[M+K]+ 527.96829 178.4
[M+H-H2O]+ 472.00239 191.0
[M+HCOO]- 534.00333 194.3
[M+CH3COO]- 548.01898 195.2
[M+Na-2H]- 509.97980 188.6
[M]+ 489.00458 217.3
[M]- 489.00568 217.3
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.