CID 63498

Brn 0852231

Structural Information

Molecular Formula
C22H17IN2O3
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC=C3I)C(=O)N2CCC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C22H17IN2O3/c23-17-8-4-7-16-20(17)24-21(15-5-2-1-3-6-15)25(22(16)28)12-11-14-9-10-18(26)19(27)13-14/h1-10,13,26-27H,11-12H2
InChIKey
PSBJHZOGBMAPNB-UHFFFAOYSA-N
Compound name
3-[2-(3,4-dihydroxyphenyl)ethyl]-8-iodo-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.02838 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.03566 196.1
[M+Na]+ 507.01760 198.3
[M-H]- 483.02110 194.3
[M+NH4]+ 502.06220 200.1
[M+K]+ 522.99154 196.7
[M+H-H2O]+ 467.02564 181.3
[M+HCOO]- 529.02658 208.0
[M+CH3COO]- 543.04223 200.8
[M+Na-2H]- 505.00305 188.5
[M]+ 484.02783 193.9
[M]- 484.02893 193.9
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.