CID 63298

85178-77-4

Structural Information

Molecular Formula
C21H16IN3O2
SMILES
CC1=CC=C(C=C1)COC2=NC3=C(C=C(C=C3)I)C(=O)N2C4=CC=CC=N4
InChI
InChI=1S/C21H16IN3O2/c1-14-5-7-15(8-6-14)13-27-21-24-18-10-9-16(22)12-17(18)20(26)25(21)19-4-2-3-11-23-19/h2-12H,13H2,1H3
InChIKey
WITVHZAQJYUXHX-UHFFFAOYSA-N
Compound name
6-iodo-2-[(4-methylphenyl)methoxy]-3-pyridin-2-ylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.02872 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.03600 188.8
[M+Na]+ 492.01794 191.7
[M-H]- 468.02144 187.8
[M+NH4]+ 487.06254 193.2
[M+K]+ 507.99188 190.4
[M+H-H2O]+ 452.02598 172.8
[M+HCOO]- 514.02692 202.4
[M+CH3COO]- 528.04257 194.4
[M+Na-2H]- 490.00339 183.5
[M]+ 469.02817 188.3
[M]- 469.02927 188.3
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.