CID 63654

Brn 5652095

Structural Information

Molecular Formula
C24H21ClIN3O2
SMILES
COC1=CC=C(C=C1)N2C(=NC3=C(C2=O)C=C(C=C3)I)CNCCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H21ClIN3O2/c1-31-20-9-7-19(8-10-20)29-23(15-27-13-12-16-2-4-17(25)5-3-16)28-22-11-6-18(26)14-21(22)24(29)30/h2-11,14,27H,12-13,15H2,1H3
InChIKey
LAGIBVCCPVCIDJ-UHFFFAOYSA-N
Compound name
2-[[2-(4-chlorophenyl)ethylamino]methyl]-6-iodo-3-(4-methoxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0367 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.04398 209.9
[M+Na]+ 568.02592 212.2
[M-H]- 544.02942 209.8
[M+NH4]+ 563.07052 213.5
[M+K]+ 583.99986 209.7
[M+H-H2O]+ 528.03396 194.3
[M+HCOO]- 590.03490 220.5
[M+CH3COO]- 604.05055 214.3
[M+Na-2H]- 566.01137 202.2
[M]+ 545.03615 212.0
[M]- 545.03725 212.0
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.