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

0
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

No patent data available for this compound.