CID 3066326

1-piperidineacetic acid, 2-(6,8-dibromo-2-methyl-4-oxo-3(4h)-quinzolinyl)ethyl ester

Structural Information

Molecular Formula
C18H21Br2N3O3
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1CCOC(=O)CN3CCCCC3
InChI
InChI=1S/C18H21Br2N3O3/c1-12-21-17-14(9-13(19)10-15(17)20)18(25)23(12)7-8-26-16(24)11-22-5-3-2-4-6-22/h9-10H,2-8,11H2,1H3
InChIKey
UFWAREMRRFBPDF-UHFFFAOYSA-N
Compound name
2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)ethyl 2-piperidin-1-ylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.99496 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.00224 178.0
[M+Na]+ 507.98418 186.2
[M-H]- 483.98768 183.8
[M+NH4]+ 503.02878 188.7
[M+K]+ 523.95812 171.3
[M+H-H2O]+ 467.99222 184.0
[M+HCOO]- 529.99316 186.6
[M+CH3COO]- 544.00881 230.1
[M+Na-2H]- 505.96963 181.1
[M]+ 484.99441 212.3
[M]- 484.99551 212.3
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.