CID 63510

Brn 0865176

Structural Information

Molecular Formula
C27H20IN3O3
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC=C3I)C(=O)N2N(CC4=CC(=C(C=C4)O)O)C5=CC=CC=C5
InChI
InChI=1S/C27H20IN3O3/c28-22-13-7-12-21-25(22)29-26(19-8-3-1-4-9-19)31(27(21)34)30(20-10-5-2-6-11-20)17-18-14-15-23(32)24(33)16-18/h1-16,32-33H,17H2
InChIKey
JAKOWYDDKDOSDR-UHFFFAOYSA-N
Compound name
3-[N-[(3,4-dihydroxyphenyl)methyl]anilino]-8-iodo-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.05493 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.06221 216.7
[M+Na]+ 584.04415 216.8
[M-H]- 560.04765 218.3
[M+NH4]+ 579.08875 217.0
[M+K]+ 600.01809 215.3
[M+H-H2O]+ 544.05219 199.6
[M+HCOO]- 606.05313 229.0
[M+CH3COO]- 620.06878 219.7
[M+Na-2H]- 582.02960 209.1
[M]+ 561.05438 213.6
[M]- 561.05548 213.6
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.