CID 3043888

Brn 0706424

Structural Information

Molecular Formula
C20H18FN3O2
SMILES
CCOC(=O)C1=CC=C(C=C1)NC2=NC(=NC(=C2)C)C3=CC(=CC=C3)F
InChI
InChI=1S/C20H18FN3O2/c1-3-26-20(25)14-7-9-17(10-8-14)23-18-11-13(2)22-19(24-18)15-5-4-6-16(21)12-15/h4-12H,3H2,1-2H3,(H,22,23,24)
InChIKey
FUJQWCBJXPGYKP-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

351.1383 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.14558 184.1
[M+Na]+ 374.12752 192.0
[M-H]- 350.13102 190.1
[M+NH4]+ 369.17212 193.7
[M+K]+ 390.10146 186.1
[M+H-H2O]+ 334.13556 171.9
[M+HCOO]- 396.13650 204.4
[M+CH3COO]- 410.15215 217.0
[M+Na-2H]- 372.11297 187.2
[M]+ 351.13775 184.7
[M]- 351.13885 184.7
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

patents stripe