CID 486394

Chembl70514

Structural Information

Molecular Formula
C20H14N6O3
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)C#N)C)C#N
InChI
InChI=1S/C20H14N6O3/c1-12-7-15(10-22)8-13(2)18(12)29-19-17(26(27)28)11-23-20(25-19)24-16-5-3-14(9-21)4-6-16/h3-8,11H,1-2H3,(H,23,24,25)
InChIKey
KTXLAHKXAQGXAY-UHFFFAOYSA-N
Compound name
4-[2-(4-cyanoanilino)-5-nitropyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

48
Patents

386.11273 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12001 198.9
[M+Na]+ 409.10195 206.8
[M-H]- 385.10545 201.3
[M+NH4]+ 404.14655 202.4
[M+K]+ 425.07589 198.1
[M+H-H2O]+ 369.10999 182.0
[M+HCOO]- 431.11093 209.3
[M+CH3COO]- 445.12658 238.3
[M+Na-2H]- 407.08740 198.8
[M]+ 386.11218 189.5
[M]- 386.11328 189.5
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