CID 16074561

N-(4-chloro-3-phenoxyphenyl)pyrimidin-2-amine

Structural Information

Molecular Formula
C16H12ClN3O
SMILES
C1=CC=C(C=C1)OC2=C(C=CC(=C2)NC3=NC=CC=N3)Cl
InChI
InChI=1S/C16H12ClN3O/c17-14-8-7-12(20-16-18-9-4-10-19-16)11-15(14)21-13-5-2-1-3-6-13/h1-11H,(H,18,19,20)
InChIKey
VKMSDDTUASGNOK-UHFFFAOYSA-N
Compound name
N-(4-chloro-3-phenoxyphenyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

297.0669 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07418 165.4
[M+Na]+ 320.05612 174.1
[M-H]- 296.05962 172.2
[M+NH4]+ 315.10072 177.8
[M+K]+ 336.03006 167.3
[M+H-H2O]+ 280.06416 155.0
[M+HCOO]- 342.06510 184.1
[M+CH3COO]- 356.08075 176.7
[M+Na-2H]- 318.04157 173.6
[M]+ 297.06635 167.1
[M]- 297.06745 167.1
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

No patent data available for this compound.