CID 10174519

N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-6-iodoquinazolin-4-amine

Structural Information

Molecular Formula
C21H14ClFIN3O
SMILES
C1=CC(=CC(=C1)F)COC2=C(C=C(C=C2)NC3=NC=NC4=C3C=C(C=C4)I)Cl
InChI
InChI=1S/C21H14ClFIN3O/c22-18-10-16(5-7-20(18)28-11-13-2-1-3-14(23)8-13)27-21-17-9-15(24)4-6-19(17)25-12-26-21/h1-10,12H,11H2,(H,25,26,27)
InChIKey
UHFPFDMMKYQMLC-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

270
Patents

504.9854 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.99268 194.3
[M+Na]+ 527.97462 197.2
[M-H]- 503.97812 193.0
[M+NH4]+ 523.01922 199.4
[M+K]+ 543.94856 194.5
[M+H-H2O]+ 487.98266 178.4
[M+HCOO]- 549.98360 204.7
[M+CH3COO]- 563.99925 199.4
[M+Na-2H]- 525.96007 188.5
[M]+ 504.98485 193.8
[M]- 504.98595 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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