CID 486390

269055-05-2

Structural Information

Molecular Formula
C20H14ClN5O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2Cl)NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H14ClN5O/c1-12-7-15(10-23)8-13(2)18(12)27-19-17(21)11-24-20(26-19)25-16-5-3-14(9-22)4-6-16/h3-8,11H,1-2H3,(H,24,25,26)
InChIKey
VGYGCEJXALZPEL-UHFFFAOYSA-N
Compound name
4-[5-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

375.08868 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09596 189.9
[M+Na]+ 398.07790 200.9
[M-H]- 374.08140 192.7
[M+NH4]+ 393.12250 195.6
[M+K]+ 414.05184 192.6
[M+H-H2O]+ 358.08594 171.3
[M+HCOO]- 420.08688 197.4
[M+CH3COO]- 434.10253 194.5
[M+Na-2H]- 396.06335 189.3
[M]+ 375.08813 183.4
[M]- 375.08923 183.4
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

patents stripe