CID 63638

85178-76-3

Structural Information

Molecular Formula
C20H14IN3O2
SMILES
C1=CC=C(C=C1)COC2=NC3=C(C=C(C=C3)I)C(=O)N2C4=CC=CC=N4
InChI
InChI=1S/C20H14IN3O2/c21-15-9-10-17-16(12-15)19(25)24(18-8-4-5-11-22-18)20(23-17)26-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKey
JAHHEVSDWGYXPC-UHFFFAOYSA-N
Compound name
6-iodo-2-phenylmethoxy-3-pyridin-2-ylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.01306 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.02034 183.9
[M+Na]+ 478.00228 186.4
[M-H]- 454.00578 182.7
[M+NH4]+ 473.04688 188.6
[M+K]+ 493.97622 185.3
[M+H-H2O]+ 438.01032 167.9
[M+HCOO]- 500.01126 197.9
[M+CH3COO]- 514.02691 189.7
[M+Na-2H]- 475.98773 179.8
[M]+ 455.01251 182.7
[M]- 455.01361 182.7
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.