CID 44542375

N-(3-chloro-4-(pyridin-2-ylmethoxy)phenyl)-7-fluoro-6-nitroquinazolin-4-amine

Structural Information

Molecular Formula
C20H13ClFN5O3
SMILES
C1=CC=NC(=C1)COC2=C(C=C(C=C2)NC3=NC=NC4=CC(=C(C=C43)[N+](=O)[O-])F)Cl
InChI
InChI=1S/C20H13ClFN5O3/c21-15-7-12(4-5-19(15)30-10-13-3-1-2-6-23-13)26-20-14-8-18(27(28)29)16(22)9-17(14)24-11-25-20/h1-9,11H,10H2,(H,24,25,26)
InChIKey
KEWDZRBUFXTLGZ-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-fluoro-6-nitroquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

425.0691 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07638 195.0
[M+Na]+ 448.05832 202.5
[M-H]- 424.06182 200.1
[M+NH4]+ 443.10292 200.6
[M+K]+ 464.03226 191.0
[M+H-H2O]+ 408.06636 186.0
[M+HCOO]- 470.06730 210.0
[M+CH3COO]- 484.08295 222.4
[M+Na-2H]- 446.04377 203.4
[M]+ 425.06855 195.9
[M]- 425.06965 195.9
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

patents stripe