CID 3059750

77161-19-4

Structural Information

Molecular Formula
C21H19Br2N3O3
SMILES
C1CCN(C(C1)C(=O)O)CC2=NC3=C(C=C(C=C3Br)Br)C(=O)N2C4=CC=CC=C4
InChI
InChI=1S/C21H19Br2N3O3/c22-13-10-15-19(16(23)11-13)24-18(12-25-9-5-4-8-17(25)21(28)29)26(20(15)27)14-6-2-1-3-7-14/h1-3,6-7,10-11,17H,4-5,8-9,12H2,(H,28,29)
InChIKey
NUFIYYVHMBZMPT-UHFFFAOYSA-N
Compound name
1-[(6,8-dibromo-4-oxo-3-phenylquinazolin-2-yl)methyl]piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.9793 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.98658 187.8
[M+Na]+ 541.96852 195.3
[M-H]- 517.97202 195.0
[M+NH4]+ 537.01312 196.2
[M+K]+ 557.94246 180.3
[M+H-H2O]+ 501.97656 193.4
[M+HCOO]- 563.97750 195.1
[M+CH3COO]- 577.99315 196.8
[M+Na-2H]- 539.95397 190.2
[M]+ 518.97875 219.5
[M]- 518.97985 219.5
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.