CID 50206

68501-56-4

Structural Information

Molecular Formula
C24H20BrN3O4
SMILES
C1=CC=C(C=C1)C(=O)NCC2=NC3=C(C=CC=C3Br)C(=O)N2CCC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C24H20BrN3O4/c25-18-8-4-7-17-22(18)27-21(14-26-23(31)16-5-2-1-3-6-16)28(24(17)32)12-11-15-9-10-19(29)20(30)13-15/h1-10,13,29-30H,11-12,14H2,(H,26,31)
InChIKey
GNRPHOUVINMUQL-UHFFFAOYSA-N
Compound name
N-[[8-bromo-3-[2-(3,4-dihydroxyphenyl)ethyl]-4-oxoquinazolin-2-yl]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.06372 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.07100 207.8
[M+Na]+ 516.05294 216.8
[M-H]- 492.05644 215.5
[M+NH4]+ 511.09754 215.1
[M+K]+ 532.02688 203.3
[M+H-H2O]+ 476.06098 202.9
[M+HCOO]- 538.06192 222.2
[M+CH3COO]- 552.07757 216.6
[M+Na-2H]- 514.03839 211.1
[M]+ 493.06317 226.8
[M]- 493.06427 226.8
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.