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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.