CID 3076525

Piperazine, 1-(4-((7-bromo-4-oxo-2-phenyl-3(4h)-quinazolinyl)amino)benzoyl)-4-methyl-

Structural Information

Molecular Formula
C26H24BrN5O2
SMILES
CN1CCN(CC1)C(=O)C2=CC=C(C=C2)NN3C(=NC4=C(C3=O)C=CC(=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C26H24BrN5O2/c1-30-13-15-31(16-14-30)25(33)19-7-10-21(11-8-19)29-32-24(18-5-3-2-4-6-18)28-23-17-20(27)9-12-22(23)26(32)34/h2-12,17,29H,13-16H2,1H3
InChIKey
GBDZVSGGWRLYMD-UHFFFAOYSA-N
Compound name
7-bromo-3-[4-(4-methylpiperazine-1-carbonyl)anilino]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.1113 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.11858 216.8
[M+Na]+ 540.10052 224.4
[M-H]- 516.10402 226.1
[M+NH4]+ 535.14512 221.2
[M+K]+ 556.07446 210.4
[M+H-H2O]+ 500.10856 209.8
[M+HCOO]- 562.10950 227.5
[M+CH3COO]- 576.12515 224.1
[M+Na-2H]- 538.08597 219.3
[M]+ 517.11075 231.3
[M]- 517.11185 231.3
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.