CID 16076214

Chembl398075

Structural Information

Molecular Formula
C20H20ClFN4O
SMILES
CCC(C1=CC=C(C=C1)OC2=CC=C(C=C2)F)NC3=C(C(=NC(=N3)C)Cl)N
InChI
InChI=1S/C20H20ClFN4O/c1-3-17(26-20-18(23)19(21)24-12(2)25-20)13-4-8-15(9-5-13)27-16-10-6-14(22)7-11-16/h4-11,17H,3,23H2,1-2H3,(H,24,25,26)
InChIKey
UHGRTUWGZNHINR-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[1-[4-(4-fluorophenoxy)phenyl]propyl]-2-methylpyrimidine-4,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

386.13098 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.13826 192.1
[M+Na]+ 409.12020 200.6
[M-H]- 385.12370 197.6
[M+NH4]+ 404.16480 201.1
[M+K]+ 425.09414 193.0
[M+H-H2O]+ 369.12824 180.5
[M+HCOO]- 431.12918 207.9
[M+CH3COO]- 445.14483 225.5
[M+Na-2H]- 407.10565 193.6
[M]+ 386.13043 193.4
[M]- 386.13153 193.4
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.